jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli ATCC 35218 after 18 to 24 hrs by alamar blue assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: C=C(C)C(O)CCC1(C)C=Cc2c(O)cc(CCCCC)cc2O1
- Properties:
- ChEMBL ID: CHEMBL558682
- Molecule type: Small molecule
- Molecular weight: 330.47
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 5.01
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.52

## 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: CCCCCc1c(C/C=C(\C)CCC=C(C)C)c(O)cc(O)c1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL560417
- Molecule type: Small molecule
- Molecular weight: 374.52
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 5.99
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]-SKF- 107260 binding to purified alphaIIb-beta3 integrin of human platelets
- Assay organism: Homo sapiens
- Target name: Integrin alpha-IIb/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(NC(=O)c2ccc3c(c2)NC(CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL18288
- Molecule type: Small molecule
- Molecular weight: 485.54
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 148.61
- LogP: 3.06
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.3; units nM; pChEMBL 8.64

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(NC(=O)c2ccc3c(c2)CN(CCc2ccccc2)C(=O)C(CC(=O)O)N3)cc1
- Properties:
- ChEMBL ID: CHEMBL18911
- Molecule type: Small molecule
- Molecular weight: 485.54
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 148.61
- LogP: 3.06
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SW480 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1[C@H]2C[C@H](O)[C@@H]3[C@](C2)(C(=O)O[C@@H]2CCC(C)(C)[C@H]4[C@H](O)O[C@H](OC)[C@@]432)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL2407394
- Molecule type: Small molecule
- Molecular weight: 436.5
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.52
- LogP: 1.53
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@@]25OC[C@]2(CCCC(C)(C)[C@H]2[C@@H]5O)[C@@H]3[C@@H](O)C[C@@H]14
- Properties:
- ChEMBL ID: CHEMBL2407391
- Molecule type: Small molecule
- Molecular weight: 404.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 2.17
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LNCaP C4-2B cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP C4-2B
- Target name: LNCaP C4-2B
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=C(O)C(=O)c2c(O)cccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL4754062
- Molecule type: Unknown
- Molecular weight: 220.18
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 1.19
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41000; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: COC1=C(O)C(=O)c2c(O)cccc2[C@@]1(OC)[C@@H](C)C1=CC(=O)OC1
- Properties:
- ChEMBL ID: CHEMBL4786823
- Molecule type: Unknown
- Molecular weight: 346.34
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.29
- LogP: 1.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Escherichia coli thymidine phosphorylase
- Assay organism: Escherichia coli
- Target name: Thymidine phosphorylase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1[nH]cc[n+]1Cc1[nH]c(=O)[nH]c(=O)c1Br
- Properties:
- ChEMBL ID: CHEMBL122679
- Molecule type: Small molecule
- Molecular weight: 287.1
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 111.41
- LogP: -0.93
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.12
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: C=CCN/C(S)=N/C=C1C(=O)NC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL334141
- Molecule type: Small molecule
- Molecular weight: 254.27
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 99.66
- LogP: -0.7
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK9/Cyclin T1 (unknown origin) using (YSPTSPS)2KK peptide as substrate in presence of [gamma-33P]ATP
- Assay organism: Homo sapiens
- Target name: CDK9/cyclin T1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12
- Properties:
- ChEMBL ID: CHEMBL2103840
- Preferred name: DINACICLIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 396.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.63
- LogP: 2.28
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 178; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: c1cnc2[nH]c(-c3cnnn3CCCc3c[nH]c4ncccc34)cc2c1
- Properties:
- ChEMBL ID: CHEMBL3763161
- Molecule type: Small molecule
- Molecular weight: 343.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.07
- LogP: 3.33
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against Plasmodium berghei in mice (Mus musculus) as parasite elimination after 50 mg/kg/day peroral dose for 4 days
- Assay organism: Plasmodium berghei
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: COc1cc(N(C)CCCNC(=O)N[C@H](CCCNC(=N)N)C(=O)O)c2nc(C(C)(C)C)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL426198
- Molecule type: Small molecule
- Molecular weight: 501.63
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 165.69
- LogP: 2.38
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(N(C)CCCNC(=O)N[C@H](CCCN)C(=O)O)c2nc(C(C)(C)C)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL388634
- Molecule type: Small molecule
- Molecular weight: 459.59
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 129.81
- LogP: 2.86
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells assessed as inhibition of cell growth measured for 6 hrs
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCNc1ccc([N+](=O)[O-])c2nonc12)N1CCN(S(=O)(=O)c2ccc(NC(=S)NCc3cccnc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5401891
- Molecular weight: 625.69
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 188.73
- LogP: 2.35
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.13

## 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=C(CNc1ccc([N+](=O)[O-])c2nonc12)N1CCN(S(=O)(=O)c2ccc(NC(=S)NCc3cccnc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5419623
- Molecular weight: 611.67
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 188.73
- LogP: 1.96
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc(-c2ccc3ncn(CCCN4CCOCC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL4207150
- Molecule type: Small molecule
- Molecular weight: 571.61
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 115.65
- LogP: 3.27
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.33

## 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 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: COc1ncc(-c2ccc3ncn(CCCn4cccn4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL4214461
- Molecule type: Small molecule
- Molecular weight: 552.56
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 121
- LogP: 3.83
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition of cell proliferation incubated for 24 hrs followed by 72 hrs of compound-free incubation by Sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(-c2cccc(F)c2)cc2cc(F)ccc12
- Properties:
- ChEMBL ID: CHEMBL5087012
- Molecule type: Unknown
- Molecular weight: 257.24
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.86
- LogP: 3.47
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: COc1ccccc1-c1cc2cc(F)ccc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5082332
- Molecule type: Unknown
- Molecular weight: 269.27
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.09
- LogP: 3.34
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Amyloid beta (1 to 42) (unknown origin) self aggregation at 20 uM incubated for 12 hrs by thioflavin T assay
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)cc21
- Properties:
- ChEMBL ID: CHEMBL2269091
- Molecule type: Small molecule
- Molecular weight: 330.34
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.38
- LogP: 2.82
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## 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: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL501490
- Molecule type: Small molecule
- Molecular weight: 578.53
- Heavy atoms: 42
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 12
- TPSA: 220.76
- LogP: 3
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 4/cyclin D1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ncccc4Cl)s3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5169674
- Molecular weight: 428.95
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 87.38
- LogP: 3.5
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 107; units nM; pChEMBL 6.97

## Query Molecule B
- Canonical SMILES: Cc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
- Properties:
- ChEMBL ID: CHEMBL5182610
- Molecular weight: 476.43
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 74.49
- LogP: 5.07
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
- Assay organism: Homo sapiens
- Target name: Kelch-like ECH-associated protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3423015
- Molecule type: Protein
- Molecular weight: 1052.1
- Heavy atoms: 74
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 15
- TPSA: 465.55
- LogP: -3.31
- Rotatable bonds: 35
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 352; units nM; pChEMBL 6.45

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3632711
- Molecule type: Small molecule
- Molecular weight: 612.69
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 179.4
- LogP: 2.22
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compounds of the Invention on the Inhibition of ROCK-1 Kinase, ROCK-2 Kinase, and TNF-alpha: The TNFα assay quantifies secreted TNFα from RAW264.7 immortalized murine macrophages as an indicator of inflammation. The cells were concurrently treated with LPS (as an inducer of inflammation) and a titration of test molecules or control compounds for 4 hrs. After the incubation period, the media was harvested and assayed via an ELISA assay. ODs of experimental samples are fit to those of a standard curve to extrapolate the TNFα concentration. IC50 values were calculated by fitting a curve to experimental values with the controls as the top and bottom limits of the curve.
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C[C@H](N)C(=O)OCc1ccc([C@@H](CN)C(=O)Nc2ccc3cnccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5842146
- Molecular weight: 810.92
- Heavy atoms: 59
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 221.23
- LogP: 4.14
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 95; units nM; pChEMBL 7.02; comment 1071086

## Query Molecule B
- Canonical SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)C1CC1C(=O)OCc1ccc([C@@H](CN)C(=O)Nc2ccc3cnccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5992697
- Molecular weight: 775.9
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 195.21
- LogP: 4.72
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to beta-1 adrenoceptor
- Target name: Beta-1 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL523475
- Molecule type: Small molecule
- Molecular weight: 388.9
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.51
- LogP: 3.57
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.69

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(CC(C)(C)NCC(O)COc2ccccc2C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL504479
- Molecule type: Small molecule
- Molecular weight: 354.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.51
- LogP: 2.92
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0