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: Inhibition of human progesterone receptor
- Assay organism: Homo sapiens
- Target name: Progesterone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cccc(-c2ccc3nc(O)sc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL315445
- Molecule type: Small molecule
- Molecular weight: 272.28
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.26
- LogP: 3.58
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 84; units nM; pChEMBL 7.08

## Query Molecule B
- Canonical SMILES: CC1(C)C(=O)Nc2ccc(-c3cccc(Cl)c3)cc21
- Properties:
- ChEMBL ID: CHEMBL117965
- Molecule type: Small molecule
- Molecular weight: 271.75
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 4.24
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity Pseudomonas aeruginosa MTCC 1688 by agar well method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)Nc1nnc(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)s1
- Properties:
- ChEMBL ID: CHEMBL4086071
- Molecule type: Small molecule
- Molecular weight: 589.69
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 14
- TPSA: 169.31
- LogP: 3.01
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)Nc1nnc(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)s1
- Properties:
- ChEMBL ID: CHEMBL4089206
- Molecule type: Small molecule
- Molecular weight: 729.96
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 14
- TPSA: 169.31
- LogP: 6.91
- Rotatable bonds: 24
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)/C=C/c1cc(OC)c(OCCOC(=O)[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=CC(=O)C(O)=C6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4514828
- Molecule type: Unknown
- Molecular weight: 714.9
- Heavy atoms: 52
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 117.59
- LogP: 8.44
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 880; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: COC(=O)/C(C#N)=C\c1ccc(OC)c(OCCCOC(=O)[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=CC(=O)C(O)=C6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)c1
- Properties:
- ChEMBL ID: CHEMBL4591649
- Molecule type: Unknown
- Molecular weight: 723.91
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 132.15
- LogP: 8.71
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of plasma membrane depolarization in Wistar rat synaptosomes at 100 uM by rhodamine 6G based spectrofluorimeteric method
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCC(CC(=O)O)C(F)(F)C(F)F
- Properties:
- ChEMBL ID: CHEMBL3593302
- Molecule type: Small molecule
- Molecular weight: 203.13
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: 0.94
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.65

## 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: CC(C)C[C@H](CN)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1059
- Preferred name: PREGABALIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 159.23
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: 1.08
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at STING in human wild-type THP1 cells assessed as increase in CXCL10 production at 0.1 to 10 uM measured after 24 hrs by ELISA
- Assay organism: Homo sapiens
- Target name: Stimulator of interferon genes protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4456973
- Molecule type: Unknown
- Molecular weight: 499.57
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 155.39
- LogP: 2.84
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c2n1CCCNC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4440230
- Molecule type: Unknown
- Molecular weight: 646.75
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 167.86
- LogP: 3.33
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Kunming female mouse assessed as renal injury at 100 mg/kg, po administered every other day for 14 days by H and E staining based assay
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCSc1nc(Nc2ccc(C3CC3)c3ccccc23)c2sccc2n1
- Properties:
- ChEMBL ID: CHEMBL5590320
- Molecular weight: 435.57
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 75.11
- LogP: 6.42
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2105720
- Preferred name: LESINURAD
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 404.29
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.01
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DNAK/CLPB (unknown origin) assessed as reactivation of malate dehydrogenase aggregates after 2 hrs
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc([N+](=O)[O-])c1)c1sc2cccc(Cl)c2c1Cl
- Properties:
- ChEMBL ID: CHEMBL2424784
- Molecule type: Small molecule
- Molecular weight: 367.21
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.24
- LogP: 5.37
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## 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: O=Cc1cc(Cc2ccccc2Cl)cc([N+](=O)[O-])c1O
- Properties:
- ChEMBL ID: CHEMBL2424783
- Molecule type: Small molecule
- Molecular weight: 291.69
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.44
- LogP: 3.36
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory Effect on the Enzyme In Vitro Assay: The enzyme activity was indicated by measuring the AMP/GMP expression and tracing AMP/GMP antibody binding based on fluorescence polarization in the biological assay.Reagents:Experimental Buffer Solution:10 mM Tris-HCl (pH 7.5), 5 mM MgCl2, 0.01% Brij 35, 1 mM DTT and 1% DMSO.Enzyme:Recombinant human PDE4B (Gen accession number: NM_002600; amino acid 305 end) was expressed by baculovirus in Sf9 insect cells using an N-terminal GST tag. MW=78 kDa.Enzyme Substrate:1 μM cAMPDetection:Transcreener® AMP2/GMP2 antibody and AMP2/GMP2 AlexaFluor633 tracerOperation Procedures:i) Recombinant human PDE4B and the enzyme substrate (1 μM cAMP) were dissolved in the newly-prepared buffer solution, respectively.ii) The PDE4B buffer solution defined as above was transferred into the reaction wells.iii) The compound which was dissolved in 100% DMSO was added to the reaction wells of the PDE4B buffer solution by ultrasonic oscillator (echo 550; nanoliter range) and incubated at room temperature for 10 minutes.iv) The enzymatic buffer solution was then added to the reaction wells defined as above to initiate the reaction.v) The reaction was incubated at room temperature for 1 hour.vi) The reaction was terminated by adding detecting mixture (Transcreener AMP2/GMP2 antibody and AMP2/GMP2 AlexaFluor633 tracer) and incubated for 90 minutes with slowly mixing. The measurement range of fluorescence polarization is Ex/Em=620/688.
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4OC)cnc32)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL5898782
- Molecular weight: 497.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.51
- LogP: 3.44
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.64; units nM; pChEMBL 9.19; comment 907618

## Query Molecule B
- Canonical SMILES: CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccc(F)cc4)cnc32)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL5888025
- Molecular weight: 485.54
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.28
- LogP: 3.57
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against tyramine oxidase of Arthrobacter spp.; Competitive inhibition
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cl.N[C@@H]1C[C@]1(F)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL2093955
- Molecule type: Small molecule
- Molecular weight: 205.64
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.14
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8100; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: Cl.N[C@@H]1C[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1255743
- Preferred name: TRANYLCYPROMINE HYDROCHLORIDE
- Molecule type: Small molecule
- Molecular weight: 169.66
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 1.92
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to sonicated Escherichia coli ColE1 DNA by viscometric titrations
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cc(C(O)C2CCCCN2)c2cccc(C(F)(F)F)c2n1
- Properties:
- ChEMBL ID: CHEMBL344201
- Molecule type: Small molecule
- Molecular weight: 353.34
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.24
- LogP: 2.53
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.79

## 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: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O
- Properties:
- ChEMBL ID: CHEMBL58510
- Preferred name: CHLOROQUINE PHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 515.87
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 5
- TPSA: 183.68
- LogP: 2.95
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on DNase production in Klebsiella pneumoniae 126/2007 after 24 hr
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: CCc1ccccc1NC(=S)NC(=O)c1cnn(C)c1
- Properties:
- ChEMBL ID: CHEMBL2236077
- Molecule type: Small molecule
- Molecular weight: 288.38
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.95
- LogP: 2.11
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.85

## 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: CCCc1ccccc1NC(=S)NC(=O)c1cnn(C)c1
- Properties:
- ChEMBL ID: CHEMBL2236079
- Molecule type: Small molecule
- Molecular weight: 302.4
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.95
- LogP: 2.5
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(Cc2nc3c(N4CCNCC4)cccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL578411
- Molecule type: Small molecule
- Molecular weight: 292.39
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.95
- LogP: 2.56
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 58; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: c1ccc2cc(Cc3nc4c(N5CCNCC5)cccc4[nH]3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL566219
- Molecule type: Small molecule
- Molecular weight: 342.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.95
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in BALB/c mouse assessed as pathological changes in kidney at 50 mg/kg, ip administered as single dose measured after 24 hrs by hematoxylin and eosin staining based assay
- Assay organism: Mus musculus
- Assay tissue: Kidney
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@H](C(=O)O)N(Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL4854653
- Molecule type: Unknown
- Molecular weight: 359.34
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 140.92
- LogP: 1.35
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.64

## 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: C[C@@H](C(=O)O)N(Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL4876716
- Molecule type: Unknown
- Molecular weight: 359.34
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 140.92
- LogP: 1.35
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HT-29 cells at 100 nM after 24 hrs by trypan blue exclusion 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: COc1ccc2c(c1)C(=Cc1c(OC)nc3sccn13)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL2063687
- Molecule type: Small molecule
- Molecular weight: 327.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.86
- LogP: 2.91
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.75

## 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: COc1ccc2c(c1)/C(=C\c1c(-c3ccccn3)nc3sccn13)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL2063681
- Molecule type: Small molecule
- Molecular weight: 374.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.52
- LogP: 3.96
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
- Assay organism: Homo sapiens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccnc2c1n1cccc1c(=O)n2CC(=O)NCCCN1CCN(c2ccc3c(c2)OCO3)CC1
- Properties:
- ChEMBL ID: CHEMBL1704988
- Molecule type: Small molecule
- Molecular weight: 502.58
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.34
- LogP: 2.01
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.39

## 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 32000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1702620
- Molecule type: Small molecule
- Molecular weight: 518.62
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.34
- LogP: 2.3
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0