jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human CCT7 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: T-complex protein 1 subunit eta
- 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 = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 50299.25; units nM; pChEMBL 4.3

## 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: 6.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against rat PC12 cells assessed as effect on cell viability at 0.01 mM after 48 hrs by tetrazolium/formazan assay
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: c1ccc2c(c1)CCNC2C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL21911
- Molecule type: Small molecule
- Molecular weight: 215.34
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 3.45
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.76

## 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: c1ccc2c(c1)CCNC2C1CC1
- Properties:
- ChEMBL ID: CHEMBL574528
- Molecule type: Small molecule
- Molecular weight: 173.26
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 2.28
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on N/OFQ-induced pronociciceptive activity in Swiss albino mouse at 10 mg/kg, ip administered 30 mins before 1 nmol, icv N/OFQ challenge by tail withdrawal latency test
- Assay organism: Mus musculus
- Assay tissue: Tail
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(NCCCN1CCC(c2c(Cl)cccc2Cl)CC1)[C@H]1CCCN1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1783826
- Molecule type: Small molecule
- Molecular weight: 474.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 5.34
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL201945
- Molecule type: Small molecule
- Molecular weight: 433.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 3.68
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity in PTZ-induced epileptic seizure Sprague-Dawley rat model assessed as inhibition of hippocampal destruction by measuring increase in Nissl stained pyramidal neurons in contralateral hippocampus CA3 region compound infused into hippocampal region and 10 mins later injected with PTZ and measured after 3 days by Nissl staining based microscopic analysis
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)N[C@@H](CCCNC(=N)N)C(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc4ccccc4)NC1=O)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N3)N[C@@H](CCC(N)=O)C(=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC2=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4526970
- Molecule type: Unknown
- Molecular weight: 4160.72
- Heavy atoms: 287
- Hydrogen bond donors: 61
- Hydrogen bond acceptors: 66
- TPSA: 1764.73
- LogP: -22.18
- Rotatable bonds: 78
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0

## 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@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)N[C@@H](CCCNC(=N)N)C(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc4ccccc4)NC1=O)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N3)N[C@@H](CCC(N)=O)C(=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC2=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4516172
- Molecule type: Unknown
- Molecular weight: 4159.78
- Heavy atoms: 287
- Hydrogen bond donors: 61
- Hydrogen bond acceptors: 66
- TPSA: 1753.45
- LogP: -21.91
- Rotatable bonds: 79
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TBD: TBD
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(/C=C/C(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@@H](O[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)CN1C(=O)OCc1ccccc1)c1ccccc1)OCC
- Properties:
- ChEMBL ID: CHEMBL6000926
- Molecular weight: 896.03
- Heavy atoms: 63
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 169.42
- LogP: 8.16
- Rotatable bonds: 17
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7670; units nM; pChEMBL 5.12; comment 1179542

## Query Molecule B
- Canonical SMILES: CCOP(=O)(/C=C/C(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1)c1ccccc1)OCC
- Properties:
- ChEMBL ID: CHEMBL5811034
- Molecular weight: 869.99
- Heavy atoms: 61
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 178.21
- LogP: 7.67
- Rotatable bonds: 19
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length human AAK1 expressed in HEK293F incubated for 3 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293F
- Target name: AP2-associated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](N)c1cc(C#N)c2cc(-c3ccncc3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL5182431
- Molecular weight: 316.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.59
- LogP: 4.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.78

## 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 108; units nM; pChEMBL 6.97

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4872886
- Molecule type: Unknown
- Molecular weight: 339.34
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.38
- LogP: 3.25
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileukemic activity against human AML02 cells assessed as reduction in cell viability after 24 hrs by Annexin V/7-AAD staining based flow cytometry
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@@H]2C3O[C@]3(C)CC/C=C(\C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4298697
- Molecule type: Small molecule
- Molecular weight: 248.32
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.83
- LogP: 2.76
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(-c3cccc(Cl)c3)nn1)=C\CC[C@@]1(C)O[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL4290234
- Molecule type: Small molecule
- Molecular weight: 425.92
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.54
- LogP: 4.35
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Delta-9-desaturase in human HepG2 cells
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Stearoyl-CoA desaturase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc3ccc(NCc4cc(C(F)(F)F)ccn4)nc3n(CCNC(C)=O)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL492498
- Molecule type: Small molecule
- Molecular weight: 512.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 111.03
- LogP: 3.63
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.37

## 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 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: NC(=O)CCn1c(=O)c(-c2cccnc2)nc2cnc(NCc3cccc(C(F)(F)F)c3)nc21
- Properties:
- ChEMBL ID: CHEMBL524169
- Molecule type: Small molecule
- Molecular weight: 469.43
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 128.68
- LogP: 2.75
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 7.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in different pH
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: C=CC(C)(C/C=C(\C)CCC=C(C)C)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL556665
- Molecule type: Small molecule
- Molecular weight: 480.69
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: 9.37
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: C=CC(C)(C/C=C(\C)CCC=C(C)C)c1ccc(O)c(OCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL563206
- Molecule type: Small molecule
- Molecular weight: 390.57
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 7.5
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human drug-resistant PT45 cells
- Assay organism: Homo sapiens
- Assay cell type: PT-45
- Target name: PT-45
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccc(-c3ccccc3)cc1)C2)NO
- Properties:
- ChEMBL ID: CHEMBL247653
- Molecule type: Small molecule
- Molecular weight: 384.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 4.03
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 recombinant free reverse transcriptase K103N mutant expressed in Escherichia coli BL21
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
- Properties:
- ChEMBL ID: CHEMBL57
- Preferred name: NEVIRAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human K562 cells at 0.1 uM after 72 hrs by MTT assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(S(=O)(=O)/C=C/c2ccccc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4286738
- Molecule type: Small molecule
- Molecular weight: 334.39
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 3.16
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.81

## 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: COc1ccc(/C=C/S(=O)(=O)c2cc(OC)c(OC)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4290766
- Molecule type: Small molecule
- Molecular weight: 364.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 3.17
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at TLR7
- Target name: Toll-like receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(-c4ncco4)cc32)cn1
- Properties:
- ChEMBL ID: CHEMBL1760580
- Molecule type: Small molecule
- Molecular weight: 322.33
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.62
- LogP: 1.71
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1
- Properties:
- ChEMBL ID: CHEMBL1760437
- Molecule type: Small molecule
- Molecular weight: 323.28
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.59
- LogP: 2.08
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HUVEC assessed as reduction in cell viability after 36 hrs by MTT 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: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C/N=C/c3c[nH]cn3)CCC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL4159793
- Molecule type: Small molecule
- Molecular weight: 363.55
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.04
- LogP: 5.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26000; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C/N=C/c3cccc(C(C)(C)C)c3O)CCC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL4166751
- Molecule type: Small molecule
- Molecular weight: 445.69
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.59
- LogP: 7.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: NF-kappa-B inhibitor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@]3(O)O[C@]14[C@@]2(C)OC(=O)[C@@]4(O)CC[C@H]1[C@H]3CC=C2CC=CC(=O)[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL2408033
- Molecule type: Small molecule
- Molecular weight: 510.54
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 136.43
- LogP: 1.46
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26200; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: C[C@]12C(=O)C=CCC1=CC[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3(C)[C@H]4C[C@]5(C)[C@@H](CO[C@@]16O[C@@]32[C@H]5C6=O)C(=O)O4
- Properties:
- ChEMBL ID: CHEMBL504404
- Preferred name: PHYSALIN B
- Molecule type: Small molecule
- Molecular weight: 510.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 125.43
- LogP: 1.56
- Rotatable bonds: 0
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.43