jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of dibenzo[b,f ][1,4]oxazepine-4-carboxamide-induced calcium flux incubated 10 mins prior to dibenzo[b,f ][1,4]oxazepine-4-carboxamide addition by FLIPR assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: CHO-TREX
- Target name: Transient receptor potential cation channel subfamily A member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccccc1-c1ccc2[nH]ncc2c1
- Properties:
- ChEMBL ID: CHEMBL3298242
- Molecule type: Small molecule
- Molecular weight: 262.23
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.25
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: Cc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3298923
- Molecule type: Small molecule
- Molecular weight: 276.26
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.56
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 23S rRNA methylase leader peptide
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL68738
- Preferred name: N6-CYCLOPENTYLADENOSINE
- Molecule type: Small molecule
- Molecular weight: 335.36
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.55
- LogP: -0.21
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63000; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc(NC(=S)N/N=C/c2cc(Cl)cc(Cl)c2O)cc1
- Properties:
- ChEMBL ID: CHEMBL4165736
- Molecule type: Small molecule
- Molecular weight: 382.32
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 56.65
- LogP: 5.14
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: S1P1 assay: The method involves contacting the receptor with a suitable concentration of an inventive compound to bring about activation of the receptor. The contacting can take place in vitro, for example in carrying out an assay to determine the S1P receptor activation activity of an inventive compound undergoing experimentation related to a submission for regulatory approval.
- Assay organism: Homo sapiens
- Target name: Sphingosine 1-phosphate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(-c2nc(-c3ccncc3)no2)cc(C(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL5797979
- Molecular weight: 335.45
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.81
- LogP: 5.39
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 327; units nM; pChEMBL 6.49; comment 870763

## Query Molecule B
- Canonical SMILES: CCOc1ccc(-c2nc(-c3cccc4[nH]ccc34)no2)cc1OCC
- Properties:
- ChEMBL ID: CHEMBL6056220
- Molecular weight: 349.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.17
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of nitrate production in Wistar rat liver homogenate at 200 uM after 5 hrs by griess method
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Liver
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(OC(=O)c2ccc(CC(CO[N+](=O)[O-])O[N+](=O)[O-])cc2)n(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL2170581
- Molecule type: Small molecule
- Molecular weight: 442.38
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 148.86
- LogP: 2.73
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.26

## 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: Cc1cc(OC(=O)c2ccc(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc2)n(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL2170566
- Molecule type: Small molecule
- Molecular weight: 458.38
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 158.09
- LogP: 2.56
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-CSC activity against human DU145 cells incubated for 1 week with intermittent feeding of medium after day 3 by alamarblue staining based soft agar method
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCl)Nc1ccc2c(c1)CCC2
- Properties:
- ChEMBL ID: CHEMBL4790209
- Molecule type: Unknown
- Molecular weight: 209.68
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 2.35
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1160; units nM; pChEMBL 5.94

## Query Molecule B
- Canonical SMILES: N#Cc1c(NC(=O)CCl)sc2c1CCCC2
- Properties:
- ChEMBL ID: CHEMBL1632337
- Molecule type: Small molecule
- Molecular weight: 254.74
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.89
- LogP: 2.68
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 harboring Y181C mutant infected in human MT4 cells assessed as protection against virus-induced cytopathicity
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2ccccc2)c1C1CC1
- Properties:
- ChEMBL ID: CHEMBL5407385
- Molecular weight: 380.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.09
- LogP: 3.74
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9830; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(Sc2c(C3CC3)c(=O)[nH]c(=O)n2COCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL5418664
- Molecular weight: 408.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.09
- LogP: 4.36
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human L02 cells assessed as inhibition of cell proliferation incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: L02
- Target name: L02
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(OCCOCc3cn([C@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
- Properties:
- ChEMBL ID: CHEMBL5436752
- Molecular weight: 777.74
- Heavy atoms: 56
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 17
- TPSA: 200.52
- LogP: 3.82
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1041; units nM; pChEMBL 5.98

## Query Molecule B
- Canonical SMILES: COc1cc2c(OCc3cn([C@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
- Properties:
- ChEMBL ID: CHEMBL5425511
- Molecular weight: 733.68
- Heavy atoms: 53
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 16
- TPSA: 191.29
- LogP: 3.81
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 5.91
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Protein cereblon/Cyclin-dependent kinase 4
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O
- Properties:
- ChEMBL ID: CHEMBL4446318
- Molecule type: Unknown
- Molecular weight: 847.93
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 230.16
- LogP: 2.32
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.08

## 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(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O
- Properties:
- ChEMBL ID: CHEMBL4455429
- Molecule type: Unknown
- Molecular weight: 816.92
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 208.9
- LogP: 4.28
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Hep3B cells
- Assay organism: Homo sapiens
- Assay cell type: Hep 3B2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COC1=CC(=O)c2cc(-c3ccc(OC)c(O)c3)c3cc(O)c(OC)cc3c2C1=O
- Properties:
- ChEMBL ID: CHEMBL1829656
- Preferred name: PTEROLINUS K
- Molecule type: Small molecule
- Molecular weight: 406.39
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.29
- LogP: 3.84
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10860; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human alpha5beta2gamma2 GABAA receptor expressed in HEK cells by FMP assay
- Assay organism: Homo sapiens
- Assay cell type: HEK
- Target name: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5177970
- Molecular weight: 315.42
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.44
- LogP: 2.25
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 588.84; units nM; pChEMBL 6.23

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL5186739
- Molecular weight: 383.52
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.44
- LogP: 3.61
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: FLIPR Assays: In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Accession No. NM_002977). The cell line was provided by investigators at Yale University (Cummins et al, J. Neurosci. 18(23): 9607-9619 (1998)). For dominant selection of the Nav1.7-expressing clones, the expression plasmid co-expressed the neomycin resistance gene. The cell line was constructed in the human embryonic kidney cell line, HEK293, under the influence of the CMV major late promoter, and stable clones were selected using limiting dilution cloning and antibiotic selection using the neomycin analogue, G418. Recombinant beta and gamma subunits were not introduced into this cell line. Additional cell lines expressing recombinant Nav1.7 cloned from other species can also be used, alone or in combination with various beta subunits, gamma subunits or chaperones.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cccc(-c2ccc3c(ccn3Cc3ccc(C(F)(F)F)cc3)c2)n1
- Properties:
- ChEMBL ID: CHEMBL5827541
- Molecular weight: 395.38
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.91
- LogP: 4.87
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64; comment 934871

## Query Molecule B
- Canonical SMILES: C[C@H](Nc1cc(C(N)=O)nc(-c2ccc3c(ccn3Cc3ccc(C(F)(F)F)cc3)c2)n1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5881342
- Molecular weight: 482.47
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 128.92
- LogP: 3.55
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of thrombin-induced platelet aggregation in human
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1oc2ccc(O)cc2cc1-c1cc(O)cc(O)c1
- Properties:
- ChEMBL ID: CHEMBL199397
- Molecule type: Small molecule
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30100; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: O=c1oc2cc(O)ccc2cc1-c1cc(O)cc(O)c1
- Properties:
- ChEMBL ID: CHEMBL200198
- Molecule type: Small molecule
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at NPFF1 receptor (unknown origin) expressed in HEK293A cells assessed as reversal of NPPF induced inhibition of forskolin-stimulated cAMP accumulation measured after 30 mins
- Assay organism: Homo sapiens
- Target name: Neuropeptide FF receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4449491
- Molecule type: Unknown
- Molecular weight: 1165.45
- Heavy atoms: 85
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 11
- TPSA: 346.15
- LogP: 2.66
- Rotatable bonds: 30
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4442534
- Molecule type: Unknown
- Molecular weight: 1165.45
- Heavy atoms: 85
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 11
- TPSA: 346.15
- LogP: 2.66
- Rotatable bonds: 30
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human HeLa cells assessed as reduction in cell viability at 80 nM incubated for 48 hrs by EdU staining based laser scanning confocal microscopy
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3301610
- Preferred name: ABEMACICLIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 506.61
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.38

## 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: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2105717
- Preferred name: CABOZANTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 501.51
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.78
- LogP: 5.54
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1