jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1NC(=O)C[C@@H](CCCCCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3352993
- Molecule type: Small molecule
- Molecular weight: 502.61
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 153.7
- LogP: 1.28
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.32

## 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 Ki; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)[C@H]1NC(=O)C[C@@H](/C=C/CCCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3352990
- Molecule type: Small molecule
- Molecular weight: 500.6
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 153.7
- LogP: 1.06
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](OC(=O)c3ccc(F)cc3)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4589944
- Molecule type: Unknown
- Molecular weight: 895.09
- Heavy atoms: 63
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 170.11
- LogP: 3.86
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](OC(C)=O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4454329
- Molecule type: Unknown
- Molecular weight: 815.03
- Heavy atoms: 57
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 170.11
- LogP: 2.43
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: ATP-sensitive inward rectifier potassium channel 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(CCN2CCc3c(cnn3-c3ccc(C#N)c(F)c3)C2)ccc2c1COC2=O
- Properties:
- ChEMBL ID: CHEMBL3914024
- Molecule type: Small molecule
- Molecular weight: 416.46
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 71.15
- LogP: 3.46
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27.46; units nM; pChEMBL 7.56

## Query Molecule B
- Canonical SMILES: Cc1c(CCN2CCc3nc(-c4ccc5c(c4)COC5=O)oc3C2)ccc2c1COC2=O
- Properties:
- ChEMBL ID: CHEMBL3983850
- Molecule type: Small molecule
- Molecular weight: 430.46
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 81.87
- LogP: 3.59
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human DU-145 cells assessed as release of gemcitabine at 10 uM measured upto 8 hrs by LC-MS/MS method
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)CC(NC(=O)C(CCCCNC(=O)/C=N/OCC(=O)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL4874610
- Molecule type: Unknown
- Molecular weight: 1627.69
- Heavy atoms: 116
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 25
- TPSA: 639.49
- LogP: -5.24
- Rotatable bonds: 43
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.01

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)CC(NC(=O)C(CCCCNC(=O)/C=N/OCC(=O)Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL4875588
- Molecule type: Unknown
- Molecular weight: 1627.69
- Heavy atoms: 116
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 24
- TPSA: 636.5
- LogP: -5.44
- Rotatable bonds: 43
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Vasopressin V1b receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1n(Cc2cncn2-c2cccc(Cl)c2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5465173
- Molecular weight: 498.29
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.87
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.43

## 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 Ki; relation >; value 10000; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOc1ccc2ccccc2c1C(=O)N1CCC2(CC1)OCc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL3416859
- Molecule type: Small molecule
- Molecular weight: 387.48
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 4.9
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as induction of cell death incubated for 2 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3542195
- Molecule type: Small molecule
- Molecular weight: 618.85
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 128.84
- LogP: 3.95
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13270; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@@H](O)C[C@]65C)[C@]3(C)CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3613721
- Molecule type: Small molecule
- Molecular weight: 823.03
- Heavy atoms: 58
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 14
- TPSA: 214.06
- LogP: 2.35
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of baker's yeast alpha-glucosidase using pNPG as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by spectrophotometric method
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1nc(-c2cc3ccccc3oc2=O)cs1
- Properties:
- ChEMBL ID: CHEMBL4129528
- Molecule type: Small molecule
- Molecular weight: 460.3
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.79
- LogP: 4.69
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6240; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL404271
- Preferred name: ACARBOSE
- Molecule type: Oligosaccharide
- Max clinical phase: 4
- Molecular weight: 645.61
- Heavy atoms: 44
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 19
- TPSA: 321.17
- LogP: -8.56
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of cell proliferation in human IMR32 cells at 1 to 30 uM after 72 hrs by Alamarblue assay
- Assay organism: Homo sapiens
- Assay cell type: IMR-32
- Target name: IMR-32
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2151736
- Molecule type: Small molecule
- Molecular weight: 321.42
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 104.45
- LogP: 0.19
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.55

## 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: COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL457092
- Preferred name: BESTATIN METHYL ESTER
- Molecule type: Small molecule
- Molecular weight: 322.41
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.65
- LogP: 0.62
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidepressant activity in mouse assessed as immobility time during final 5 mins of the 6 mins session at 100 mg/kg, po administered 60 mins before the test in forced-swimming test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL260907
- Molecule type: Small molecule
- Molecular weight: 543.64
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 79.7
- LogP: 4.14
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.32

## 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(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NCc1nc2cc(F)ccc2c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL261019
- Molecule type: Small molecule
- Molecular weight: 567.59
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.47
- LogP: 4.76
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H1373 cells assessed as inhibition of cell viability incubated for 4 days by luminescence based assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1373
- Target name: NCI-H1373
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCOCC1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL5646537
- Molecular weight: 562.47
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 103.89
- LogP: 2.3
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL5639789
- Molecular weight: 562.47
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 103.89
- LogP: 2.3
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of guinea pig cardiac ventricle PDE 4
- Assay organism: Cavia porcellus
- Target name: Phosphodiesterase 4
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL63
- Preferred name: ROLIPRAM
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 275.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 2.62
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COc1ccc(C2CC(=O)N(C3=CC(C)(C)Oc4ccc(C#N)cc43)C2)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL298529
- Molecule type: Small molecule
- Molecular weight: 458.56
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 71.79
- LogP: 5.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of polyploidy in human T47D cells at 5 uM incubated for 72 hrs by microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL450786
- Preferred name: PHA-665752
- Molecule type: Small molecule
- Molecular weight: 641.62
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.58
- LogP: 6.11
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.3

## 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: COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL445799
- Molecule type: Small molecule
- Molecular weight: 556.59
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.61
- LogP: 5.46
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc2[nH]cc(C3CCN(Cc4cccc5ccccc45)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL378458
- Molecule type: Small molecule
- Molecular weight: 358.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 5.84
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: Cc1[nH]c2ccc(Cl)cc2c1C1CCN(C2Cc3cccc4cccc2c34)CC1
- Properties:
- ChEMBL ID: CHEMBL212575
- Molecule type: Small molecule
- Molecular weight: 400.95
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 6.76
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 gp120-mediated cell-cell fusion between HIV1 ADA infected human H9 cells to human TZM-bl cells transmitting cells treated for 1 hr followed by washout cells incubated 24 hrs with acceptor cells by luciferase reporter gene based CXCR4 tropic assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: H9
- Target name: Envelope glycoprotein gp160
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1)c1ncc(CO)s1
- Properties:
- ChEMBL ID: CHEMBL4547005
- Molecule type: Unknown
- Molecular weight: 410.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.5

## 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 IC50; relation =; value 890; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2F)[nH]1)c1nc(CCO)cs1
- Properties:
- ChEMBL ID: CHEMBL5278363
- Molecular weight: 442.44
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.26
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Nluc-fused SARS-CoV-2 infected in human A549-ACE2 cells assessed as reduction in cell viability incubated for 2 days by Nano-Glo reagent based analysis
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: A549-ACE2
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4863829
- Preferred name: OBELDESIVIR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 361.36
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 155.99
- LogP: -0.65
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4065616
- Preferred name: REMDESIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 602.59
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 203.55
- LogP: 2.31
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.22