jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at LRH-1 in human HepG2 cells assessed as upregulation of Cyp7a1 mRNA expression at 10 uM incubated for 24 hrs by RT-qPCR analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Nuclear receptor subfamily 5 group A member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)C1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5177743
- Molecular weight: 550.77
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 109.49
- LogP: 6.71
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.21

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

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

## Query Molecule B
- Canonical SMILES: C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)C1CC(CCCCCC)=C2c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4551205
- Molecule type: Unknown
- Molecular weight: 464.68
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 72.19
- LogP: 6.09
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against mouse RAW264.7 cells assessed as cell viability by MTT assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]2(C)C1CCC1=CCOC1=O
- Properties:
- ChEMBL ID: CHEMBL5421984
- Molecular weight: 332.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 4.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.62

## 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: CC(C)c1cc2c(cc1O)[C@@]1(C)CC[C@H](O)[C@](C)(C=O)[C@@H]1CC2
- Properties:
- ChEMBL ID: CHEMBL5406287
- Molecular weight: 316.44
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 3.7
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]YM-09151-2 binding to primate Dopamine D3 receptor expressed in CHO cells
- Assay cell type: CHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL301242
- Molecule type: Small molecule
- Molecular weight: 508.45
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.65
- LogP: 5.54
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.4; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL300780
- Molecule type: Small molecule
- Molecular weight: 494.47
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 5.9
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human renin
- Assay organism: Homo sapiens
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNC(=O)C(C)CC(O)C(N)CC(CNC(=O)c1cccc(OCCCOC)c1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL1783186
- Molecule type: Small molecule
- Molecular weight: 493.69
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 122.91
- LogP: 3.12
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.9; units nM; pChEMBL 9.05

## Query Molecule B
- Canonical SMILES: CCc1nc(N)nc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL1234021
- Molecule type: Small molecule
- Molecular weight: 618.76
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 148.77
- LogP: 4.37
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
- Assay organism: Homo sapiens
- Target name: Mannose-6-phosphate isomerase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=Nc2nc3c(c4c(C#N)c(N5CCCCC5)nc(c24)N1)CC(=O)N3c1ccc(C(C)C)cc1.CN(C)C=O
- Properties:
- ChEMBL ID: CHEMBL1392313
- Molecule type: Small molecule
- Molecular weight: 538.66
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 117.82
- LogP: 5.02
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.46

## 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; relation >; value 50000; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: O=c1c2ccccc2[se]n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL51085
- Preferred name: EBSELEN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 274.18
- Heavy atoms: 16
- Hydrogen bond acceptors: 1
- TPSA: 22
- LogP: 2.05
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ABCC1 (unknown origin) transfected in HEK293 cells assessed as inhibition of calcein-AM efflux up to 10 uM after 30 mins by flow cytometry relative to control
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Multidrug resistance-associated protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)cc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cc(OC)cc(OC)c3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL3238340
- Molecule type: Small molecule
- Molecular weight: 458.51
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 5.51
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.29

## 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: COc1cccc(OC)c1/C=C/C(=O)c1ccc(C(=O)/C=C/c2c(OC)cccc2OC)cc1
- Properties:
- ChEMBL ID: CHEMBL3238330
- Molecule type: Small molecule
- Molecular weight: 458.51
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 5.51
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
- Assay cell type: CHO
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccccc3)[nH]c3ccc(C)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL20837
- Molecule type: Small molecule
- Molecular weight: 453.59
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.57
- LogP: 5.43
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.1; units nM; pChEMBL 8.21

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)n(CCO)c3ccc(Cl)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL21909
- Molecule type: Small molecule
- Molecular weight: 552.5
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.94
- LogP: 5.9
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 9.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells assessed as reduction in cell viability
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc2cc(C(=O)NCCNC(=O)CN3CCN(CCC[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)CC3)c(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL4545721
- Molecule type: Unknown
- Molecular weight: 737.94
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 135.05
- LogP: 4.13
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2330; units nM; pChEMBL 5.63
- type IC50; relation =; value 6280; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: CCN(CC)c1ccc2cc(C(=O)N3CCN(CCC[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)CC3)c(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL4471260
- Molecule type: Unknown
- Molecular weight: 637.82
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 93.92
- LogP: 5.43
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Kit by TR-FRET assay
- Target name: Mast/stem cell growth factor receptor Kit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1ccc2ncc(C3CC3C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL602472
- Molecule type: Small molecule
- Molecular weight: 419.28
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.21
- LogP: 5.41
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.56

## 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: C[C@@H](Oc1ccc2ncccc2c1)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL600795
- Molecule type: Small molecule
- Molecular weight: 336.19
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22.12
- LogP: 5.82
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Melanin-concentrating hormone receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(Cl)c(Cl)c4)cc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL389129
- Molecule type: Small molecule
- Molecular weight: 497.47
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 7.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 710; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cccc(C2CCN(CCCC(=O)c3ccc(Cl)cc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL243794
- Molecule type: Small molecule
- Molecular weight: 398.93
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 5.14
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Lymphocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccn1)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL137100
- Molecule type: Small molecule
- Molecular weight: 325.41
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.09
- LogP: 4
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.68

## 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: CCCCCCCCCCCCCCc1nc(N2CCC2)nc(OC2CCC2)c1O
- Properties:
- ChEMBL ID: CHEMBL4100712
- Molecule type: Small molecule
- Molecular weight: 417.64
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 58.48
- LogP: 6.57
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli at >128 ug/ml by CLSI protocol based method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: COc1c2c(cc3occ(-c4ccc(OCC=C(C)C)cc4)c(=O)c13)OC(C)(C)C=C2
- Properties:
- ChEMBL ID: CHEMBL4587716
- Molecule type: Unknown
- Molecular weight: 418.49
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.9
- LogP: 6
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.48

## 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: CC(C)=CCOc1ccc(-c2coc3cc(OCC=C(C)C)cc(O)c3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4539789
- Molecule type: Unknown
- Molecular weight: 406.48
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.9
- LogP: 5.86
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Abelson murine leukemia virus p60 v-abl
- Assay organism: Abelson murine leukemia virus
- Target name: Tyrosine-protein kinase transforming protein Abl
- Target type: SINGLE PROTEIN
- Target organism: Abelson murine leukemia virus

## Reference Molecule A
- Canonical SMILES: COc1ccc(NP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL488527
- Molecule type: Small molecule
- Molecular weight: 612.32
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 14
- TPSA: 280.16
- LogP: 0.5
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90000; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)NCCCc3ccccc3)cc2)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL519230
- Molecule type: Small molecule
- Molecular weight: 568.61
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 191.78
- LogP: 0.8
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HIV1 protease at 50 nM using Abz-Tyr-Ile-Nle-Nph-Gln-Arg as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
- Properties:
- ChEMBL ID: CHEMBL4576319
- Molecule type: Unknown
- Molecular weight: 487.69
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 107.53
- LogP: 3.64
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCCCCCCCCCNC1=O
- Properties:
- ChEMBL ID: CHEMBL4455141
- Molecule type: Unknown
- Molecular weight: 503.68
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 127.76
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## 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 expressing FGFR1 assessed as inhibition of cell proliferation incubated for 72 hrs by MTT 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: C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCNC(=O)CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c2c1)c1c(Cl)cncc1Cl
- Properties:
- ChEMBL ID: CHEMBL5589978
- Molecular weight: 812.72
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 193.3
- LogP: 5.96
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2522; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
- Properties:
- ChEMBL ID: CHEMBL3828009
- Preferred name: LY-2874455
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 444.32
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.85
- LogP: 4.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.9