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: Binding affinity to PDL-1 in human PC-9 cells at 1 uM measured after 8 hrs by Alexa flour-555 and Alexa Fluor-649 double staining based immunofluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: PC-9
- Target name: Programmed cell death 1 ligand 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(COc2ncnc(NCCNC(=O)CCc3cn(CCNC(=O)CCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)n2)cccc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5083173
- Molecule type: Unknown
- Molecular weight: 713.87
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 189.97
- LogP: 2.63
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- 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)NCCNc1nc(NCc2cn(CCNC(=O)CCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)nc(OCc2cccc(-c3ccccc3)c2C)n1
- Properties:
- ChEMBL ID: CHEMBL5089847
- Molecule type: Unknown
- Molecular weight: 728.88
- Heavy atoms: 52
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 202
- LogP: 2.63
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human SK-MEL-147 cells assessed as reduction in cell viability at EC50 concentration preincubated for 1 hr in presence of BAPTA measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL
- Target name: SK-MEL
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc([Se]c2ccccc2)c2cc(C)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL4633014
- Molecule type: Unknown
- Molecular weight: 370.31
- Heavy atoms: 23
- Hydrogen bond acceptors: 3
- TPSA: 39.19
- LogP: 2.37
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.52

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

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

## Query Molecule B
- Canonical SMILES: CCCCC#Cc1cc(C(=O)OCC)nc2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL4640915
- Molecule type: Unknown
- Molecular weight: 311.38
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.42
- LogP: 3.96
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: gammaCMC
- Label type: binary
- Binary semantics: activity
- Assay description: Gamma critical micelle concentration of the compound by wilhelmy method
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2333719
- Molecule type: Small molecule
- Molecular weight: 348.48
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.38
- LogP: 1.72
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.38

## 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 gammaCMC; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCOc1ccc(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL2333728
- Molecule type: Small molecule
- Molecular weight: 384.47
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 108.61
- LogP: 1.6
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.43

## 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: Inhibition of HIV-1 reverse transcriptase assessed as reduction in biotin-labeled dNTP incorporation using streptavidine bound template measured after 1 hr by ELISA
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CN(Cc1ccccc1)c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3970160
- Molecule type: Small molecule
- Molecular weight: 419.96
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 4.7
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20560; units nM; pChEMBL 4.69

## Query Molecule B
- Canonical SMILES: O=C(CN(Cc1ccccc1)c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL3934731
- Molecule type: Small molecule
- Molecular weight: 437.95
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 4.83
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse assessed as seizures at 100 mg/kg, ip monitored for 30 mins
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1OC[C@@H](C)N
- Properties:
- ChEMBL ID: CHEMBL147507
- Preferred name: (R)-MEXILETINE
- Molecule type: Small molecule
- Molecular weight: 179.26
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 2.03
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.77

## 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: Cc1cccc(C)c1OC[C@H](C)N
- Properties:
- ChEMBL ID: CHEMBL146855
- Preferred name: (S)-MEXILETINE
- Molecule type: Small molecule
- Molecular weight: 179.26
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 2.03
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of iNOS mRNA expression in LPS-stimulated mouse RAW264.7 cells at 5 uM after 8 hrs by RT-PCR
- 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=C1C(=O)[C@@]23[C@@H]4O[C@H]5O[C@@]2(O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]52[C@@H]3[C@@H](OC(C)=O)C[C@@H]14
- Properties:
- ChEMBL ID: CHEMBL404203
- Preferred name: XEROPHILUSIN A
- Molecule type: Small molecule
- Molecular weight: 404.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.29
- LogP: 1.31
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.5

## 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: C=C1C(=O)[C@@]23[C@@H]4O[C@H]5O[C@@]2(O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]52[C@@H]3CC[C@@H]14
- Properties:
- ChEMBL ID: CHEMBL400341
- Preferred name: XEROPHILUSIN B
- Molecule type: Small molecule
- Molecular weight: 346.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 1.77
- Rotatable bonds: 0
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT15 cells by calcein AM/AthD1 fluorometric detection
- Assay organism: Homo sapiens
- Assay cell type: HCT-15
- Target name: HCT-15
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/C=C/c1cc2cc3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)C(OC)=CC3=O
- Properties:
- ChEMBL ID: CHEMBL256952
- Preferred name: FDM A
- Molecule type: Small molecule
- Molecular weight: 539.5
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 171.06
- LogP: 3.41
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: C/C=C/C=C/c1cc2cc3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)C(=O)c2c(c(O)c3c(O)c(OC)cc(O)c3c2O)C1=O
- Properties:
- ChEMBL ID: CHEMBL255899
- Preferred name: FDM E
- Molecule type: Small molecule
- Molecular weight: 569.52
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 194.45
- LogP: 3.64
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal His6-tagged DNMT3A (623 to 908 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) coexpressing DNMT3L (160 to 386 C-terminal residues) (unknown origin) assessed as reduction in oligonucleosome methylation preincubated for 15 mins followed by addition of [3H]-SAM measured after 4 hrs by liquid scintillation counting method
- Assay organism: Homo sapiens
- Target name: DNA (cytosine-5)-methyltransferase 3A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc2c(c1)C(=O)N(c1cc(Cl)ccc1C(=O)O)C2=O
- Properties:
- ChEMBL ID: CHEMBL3971712
- Molecule type: Small molecule
- Molecular weight: 543.71
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 141.08
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.4

## 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: O=C(O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3922548
- Molecule type: Small molecule
- Molecular weight: 390.35
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 116.92
- LogP: 3.03
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of the compound in PDE5 enzyme assay condition at 100 uM by HPLC analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)CC(=O)N23)s1
- Properties:
- ChEMBL ID: CHEMBL4286052
- Molecule type: Small molecule
- Molecular weight: 379.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.41
- LogP: 3.11
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.74

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

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

## Query Molecule B
- Canonical SMILES: CCc1ccc(C2c3[nH]c4ccccc4c3C(=O)CN2c2ncc(-c3ccc(OC)c(OC)c3)cn2)o1
- Properties:
- ChEMBL ID: CHEMBL4292970
- Molecule type: Small molecule
- Molecular weight: 494.55
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.48
- LogP: 5.59
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli K-12 W3110 infected in mouse assessed as increase of mouse survival at 30 ug, ip administered 15 mins and 12 hrs postinfection
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2CN(P(=O)(OC[C@@H]3CN(P(=O)(OC[C@@H]4CN(P(=O)(OC[C@@H]5CN(P(=O)(OC[C@@H]6CN(P(=O)(OC[C@@H]7CN(P(=O)(OC[C@@H]8CN(P(=O)(OC[C@@H]9CN(P(=O)(OC[C@@H]%10CNC[C@H](n%11cnc%12c(=O)[nH]c(N)nc%12%11)O%10)N(C)C)C[C@H](n%10cc(C)c(=O)[nH]c%10=O)O9)N(C)C)C[C@H](n9cnc%10c(=O)[nH]c(N)nc%109)O8)N(C)C)C[C@H](n8cnc9c(N)ncnc98)O7)N(C)C)C[C@H](n7cc(C)c(=O)[nH]c7=O)O6)N(C)C)C[C@H](n6cnc7c(N)ncnc76)O5)N(C)C)C[C@H](n5cnc6c(=O)[nH]c(N)nc65)O4)N(C)C)C[C@H](n4ccc(N)nc4=O)O3)N(C)C)C[C@@H](COP(=O)(N(C)C)N3C[C@@H](COP(=O)(N(C)C)N4C[C@@H](COP(=O)(N(C)C)N5CCN(C(=O)CCNC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)CC5)O[C@@H](n5ccc(N)nc5=O)C4)O[C@@H](n4cc(C)c(=O)[nH]c4=O)C3)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1631564
- Molecule type: Small molecule
- Molecular weight: 5469.45
- Heavy atoms: 373
- Hydrogen bond donors: 46
- Hydrogen bond acceptors: 88
- TPSA: 1990.34
- LogP: -6.84
- Rotatable bonds: 140
- Ring count: 28
- Aromatic rings: 16
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.01

## 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: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL174
- Preferred name: AMPICILLIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.41
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.73
- LogP: 0.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3cc(C)cc(F)c3)c2=O)c1F
- Properties:
- ChEMBL ID: CHEMBL4170478
- Molecule type: Small molecule
- Molecular weight: 527.52
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.25
- LogP: 4.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.74; units nM; pChEMBL 9.13

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3cc(Cl)cc(Cl)c3)c2=O)c1F
- Properties:
- ChEMBL ID: CHEMBL4167067
- Molecule type: Small molecule
- Molecular weight: 564.39
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.25
- LogP: 5.47
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-kainate from rat recombinant GluK3 receptor expressed in baculovirus infected insect Sf9 cell membranes after 60 mins
- Assay organism: Rattus norvegicus
- Assay cell type: Sf9
- Target name: Glutamate receptor ionotropic, kainate 3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(Cc1ccc([N+](=O)[O-])c(-c2cccc(C(=O)O)c2)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3966590
- Molecule type: Small molecule
- Molecular weight: 330.3
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 143.76
- LogP: 1.91
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 23000; units nM; pChEMBL 4.64
- type Ki; relation =; value 22908.68; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: NC(Cc1cc(Cl)cc(-c2cccc(C(=O)O)c2)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3894202
- Molecule type: Small molecule
- Molecular weight: 319.74
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: 2.66
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Target name: Protein kinase C eta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
- Properties:
- ChEMBL ID: CHEMBL4522930
- Preferred name: BI-605906
- Molecule type: Unknown
- Molecular weight: 432.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.38
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.75

## 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 % Ctrl; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
- Properties:
- ChEMBL ID: CHEMBL3417525
- Preferred name: BI 665915
- Molecule type: Small molecule
- Molecular weight: 458.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.85
- LogP: 2.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## 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: Dimerziation inhibition of HIV1 ANAM11 protease mutant using fluorogenic substrate DABCYL- -abu-SQNYPIVQ-EDANS at pH 4.7 by fluorimetric assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@H](CCCCNC(=O)CCCOc1ccc2cc(CN)c(OCCCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)cc2c1)NC(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3580828
- Molecule type: Small molecule
- Molecular weight: 1228.41
- Heavy atoms: 88
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 17
- TPSA: 372.4
- LogP: 5.83
- Rotatable bonds: 31
- Ring count: 4
- 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 = 5.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2450; units nM; pChEMBL 5.61

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@@H](NC(=O)CCCOc1ccc2cc(N)c(OCCCC(=O)N[C@H](C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)C(C)C)cc2c1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3580818
- Molecule type: Small molecule
- Molecular weight: 956.07
- Heavy atoms: 69
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 295.74
- LogP: 3.88
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.03