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: Cytotoxicity against human HT-29 cells assessed as cell growth inhibition at 50 uM after 48 to 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cc(F)ccc4F)nc32)cc1
- Properties:
- ChEMBL ID: CHEMBL5091878
- Molecule type: Unknown
- Molecular weight: 411.37
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 115.89
- LogP: 2.55
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.52

## 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=CC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3\NC(=O)C(C)=C3C=C)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
- Properties:
- ChEMBL ID: CHEMBL5083184
- Molecule type: Unknown
- Molecular weight: 584.67
- Heavy atoms: 43
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 164.38
- LogP: 4.53
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: cAMP-dependent protein kinase catalytic subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)O)c1)C(N)=O)C(=O)NCC(=O)CF
- Properties:
- ChEMBL ID: CHEMBL5176369
- Molecular weight: 1797.15
- Heavy atoms: 129
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 21
- TPSA: 629.57
- LogP: 1.2
- Rotatable bonds: 55
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.53
- QED: 0.01

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active
- type Activity; comment Active
- type Activity; comment Active
- 4 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2\N(C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21)C(N)=O)C(=O)NCC(=O)CF
- Properties:
- ChEMBL ID: CHEMBL5200438
- Molecular weight: 1949.47
- Heavy atoms: 141
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 19
- TPSA: 579.13
- LogP: 6.94
- Rotatable bonds: 60
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 1
- Fraction Csp3: 0.53
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-flumazenil from human GABAA alpha3beta3gamma2 expressed in Ltk cells
- Assay organism: Homo sapiens
- Target name: GABA-A receptor; alpha-3/beta-3/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nnc2cc1C1CCC1
- Properties:
- ChEMBL ID: CHEMBL4303594
- Molecule type: Small molecule
- Molecular weight: 397.39
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 83.02
- LogP: 3.04
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.21; units nM; pChEMBL 9.68

## Query Molecule B
- Canonical SMILES: Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL373250
- Molecule type: Small molecule
- Molecular weight: 399.41
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 83.02
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 9.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HCT15 cells at 10 uM after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-15
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1nc2ccc(Nc3nc(NCCN4CCOCC4)nc(Nc4ccc(F)cc4)n3)cc2n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3747216
- Molecule type: Small molecule
- Molecular weight: 553.65
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 105.05
- LogP: 4.95
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.22

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: Cc1nc2cc(Nc3nc(NCCN)nc(Nc4ccc(F)cc4)n3)ccc2n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3747304
- Molecule type: Small molecule
- Molecular weight: 483.56
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 118.6
- LogP: 4.57
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Glutamate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CSC2)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL492469
- Molecule type: Small molecule
- Molecular weight: 257.27
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 118.18
- LogP: -1.3
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 288; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: CC1CCC=C(C[C@H](N)C(=O)O)c2c(O)noc21
- Properties:
- ChEMBL ID: CHEMBL553028
- Molecule type: Small molecule
- Molecular weight: 252.27
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.58
- LogP: 1.46
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TR-FRET In-Vitro Binding Assay: All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and 16 low controls. Liquid handling and incubation steps were done on an Innovadyne Nanodrop Express equipped with a robotic arm (Thermo CatX, Perkin Elmer/Caliper Twister II) and an incubator (Liconic STX40, Thermo Cytomat 2C450). The assay plates were prepared by addition of 50 nl per well of compound solution in 90% DMSO HummingBird nanodispenser (Zinsser Analytic). The assay was started by stepwise addition of 4.5 uL per well of bromo domain protein (50 mM HEPES, pH 7.5, 0.01% Tween20, 0.1% BSA, 50 mM NaCl, 45 nM His-Brd2(60-472) or 45 nM His-Brd3(20-477) or 45 nM His-Brd4(44-477) all proteins produced in-house) and 4.5 uL per well of peptide solution (50 mM HEPES, pH 7.5, 0.01% Tween20, 0.1% BSA, 50 mM NaCl, 60 nM acetyl-histone H4 (AcK 5, 8, 12, 16) (Biosyntan GmbH)). Reactions were incubated at 30 C. for 35 minutes.
- Target name: Bromodomain-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c2c(nn1CCO)C(=O)N(c1cc(C)c3onc(C)c3c1)C2c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3650928
- Molecule type: Small molecule
- Molecular weight: 450.93
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.39
- LogP: 4.6
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36; units nM; pChEMBL 7.44; comment 289199

## Query Molecule B
- Canonical SMILES: COc1ncccc1-n1nc2c(c1C)C(c1ccc(Cl)cc1F)N(c1cc(C)c3nnc(C)n3c1)C2=O
- Properties:
- ChEMBL ID: CHEMBL3654317
- Molecule type: Small molecule
- Molecular weight: 517.95
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 90.44
- LogP: 4.79
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 7.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TGFbeta-1-induced Smad3 phosphorylation in human Epi293F cells pretreated for 10 mins followed by addition of TGF-beta1 measured after 120 mins by AlphaLISA assay
- Assay organism: Homo sapiens
- Assay cell type: Epi293F
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cnc2c(-c3ccnc(OC)c3)cnn2c1
- Properties:
- ChEMBL ID: CHEMBL4750258
- Molecule type: Unknown
- Molecular weight: 256.26
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.54
- LogP: 1.81
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.71

## 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 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: COc1cc(-c2cnn3cc(OC)c([C@H]4COC(C)(C)C4)nc23)ccn1
- Properties:
- ChEMBL ID: CHEMBL4792464
- Molecule type: Unknown
- Molecular weight: 354.41
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 70.77
- LogP: 3.09
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Chemical stability in DMSO-d6 solution assessed as cyclization after 25 days
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNc2nc(OC)nc(-c3ccco3)c2NC=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1164659
- Molecule type: Small molecule
- Molecular weight: 354.37
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.51
- LogP: 2.93
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.6

## 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: COc1ccc(CNc2nc(C)nc(-c3ccco3)c2NC=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1164361
- Molecule type: Small molecule
- Molecular weight: 338.37
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.28
- LogP: 3.23
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli HS294 ACCase
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ccc2c(c1)nc(NCc1ccccc1Cl)n2CC[C@H](O)CO
- Properties:
- ChEMBL ID: CHEMBL1081828
- Molecule type: Small molecule
- Molecular weight: 388.86
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 113.4
- LogP: 2.14
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: NC(=O)c1ccc2c(c1)nc(NCc1ccccc1Cl)n2CCc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1087408
- Molecule type: Small molecule
- Molecular weight: 443.94
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 88.73
- LogP: 5.12
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 TEK1 in PBMC
- 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=C(/C=C(\O)P(=O)(O)O)c1cn(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL429790
- Molecule type: Small molecule
- Molecular weight: 442.36
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 138.83
- LogP: 1.87
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: O=C(/C=C(\O)P(=O)(O)O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL394025
- Molecule type: Small molecule
- Molecular weight: 440.39
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.29
- LogP: 4.6
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: CCc1cc[n+](CCCOc2ccc3c(=O)cc(-c4ccc(OC)cc4)oc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5284360
- Molecular weight: 416.5
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.55
- LogP: 4.79
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.23
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCC[n+]3ccccc3)ccc12
- Properties:
- ChEMBL ID: CHEMBL5288064
- Molecular weight: 406.89
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.32
- LogP: 5.26
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.17
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as cell growth inhibition measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ccc2c(Nc3ccc(F)c(Cl)c3)nc(NC(=O)Nc3cccc(C(F)(F)F)c3)nc21
- Properties:
- ChEMBL ID: CHEMBL5278068
- Molecular weight: 478.84
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 83.87
- LogP: 6.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: Cn1ccc2c(Nc3cccc(Br)c3)nc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)nc21
- Properties:
- ChEMBL ID: CHEMBL5268355
- Molecular weight: 523.29
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 83.87
- LogP: 6.28
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
- Assay organism: Homo sapiens
- Target name: Serine protease HTRA1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2cccc(OC)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5093747
- Molecule type: Unknown
- Molecular weight: 537.54
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.83
- LogP: 2.95
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71.2; units nM; pChEMBL 7.15

## Query Molecule B
- Canonical SMILES: COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)C(c2ccc(Cl)cc2)C2CCC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5084130
- Molecule type: Unknown
- Molecular weight: 829.24
- Heavy atoms: 57
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 176.92
- LogP: 6.18
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]alpha-bungarotoxin form alpha7 nAChR in rat cortex
- Assay organism: Rattus norvegicus
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: c1cncc(N2CC3CC(C2)N3)c1
- Properties:
- ChEMBL ID: CHEMBL472243
- Molecule type: Small molecule
- Molecular weight: 175.24
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 0.63
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.36; units nM; pChEMBL 8.87

## Query Molecule B
- Canonical SMILES: CN1C2CC1CN(c1ccc(Cl)nc1)C2
- Properties:
- ChEMBL ID: CHEMBL470573
- Molecule type: Small molecule
- Molecular weight: 223.71
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 19.37
- LogP: 1.63
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to NK3 receptor
- Target name: Neuromedin-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1ccccc1)C1CC1)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL480249
- Molecule type: Small molecule
- Molecular weight: 499.64
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.37
- LogP: 5.17
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.58; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: CC[C@H](NC(=O)c1c(CN(C)S(C)(=O)=O)c(-c2cccc(F)c2)nc2ccccc12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL519770
- Molecule type: Small molecule
- Molecular weight: 505.62
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.37
- LogP: 5.31
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.9