jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA IX by stopped-flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)[C@@H](O)COc1c2occc2cc2ccc(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL5555730
- Molecular weight: 304.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.04
- LogP: 2.05
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 27.5; units nM; pChEMBL 7.56

## Query Molecule B
- Canonical SMILES: CC(=O)c1ccc(-c2cc3ccccc3oc2=O)nc1C
- Properties:
- ChEMBL ID: CHEMBL5567169
- Molecular weight: 279.3
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.17
- LogP: 3.37
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit wildtype and V804M mutant RET kinase using CisBio's HTRF® KinEASE-TK assay technology. Briefly, N-terminal GST tagged recombinant human RET cytoplasmic domain (aa 658-end) from Eurofins (0.25 nM RET; Catalog No. 14-570M) or N-terminal GST tagged recombinant human V804M mutant RET cytoplasmic domain (aa 658-end) from Millipore (0.25 nM enzyme; Catalog No. 14-760) was incubated with 250 nM TK-substrate biotin (CisBio, part of Catalog No. 62TK0PEC) and 1 mM ATP along with test compound in a buffer consisting of 25 mM HEPES pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, and 2% DMSO in a volume of 8 μL. Compounds were typically prepared in a threefold serial dilution in DMSO and added to the assay to give the appropriate final concentration. After a 30-minute incubation at 22° C., the reaction was quenched by adding 8 μL of quench solution containing 31.25 nM Sa-XL665 and 1× TK-ab-Cryptate in HTRF detection buffer (all from CisBio, part of Cat. No. 62TK0PEC). After a 1 hour incubation at 22° C., the extent of reaction was determined using a PerkinElmer EnVision multimode plate reader via HTRF dual wavelength detection, and the percent of control (POC) was calculated using a ratiometric emission factor. 100 POC was determined using no test compounds and 0 POC was determined using pre-quenched control reactions. The POC values were fit to a 4 parameter logistic curve, and the IC50 is defined as the concentration of inhibitor at which the POC equals 50 for the fitted curve. The IC50.
- Target name: Proto-oncogene tyrosine-protein kinase receptor Ret
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CC1(O)CCN(c2ccc(-c3cc(OCC(C)(C)O)cn4ncc(C#N)c34)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL5874640
- Molecular weight: 527.63
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 116.14
- LogP: 4
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 966; units nM; pChEMBL 6.01; comment 1277607

## Query Molecule B
- Canonical SMILES: Cc1ccc(OC2CN(c3ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn3)C2)nn1
- Properties:
- ChEMBL ID: CHEMBL5891000
- Molecular weight: 471.52
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 121.69
- LogP: 2.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL452911
- Molecule type: Small molecule
- Molecular weight: 604.83
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 136.68
- LogP: 4.67
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27670; units nM; pChEMBL 4.56

## Query Molecule B
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL444982
- Molecule type: Small molecule
- Molecular weight: 588.83
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 116.45
- LogP: 5.7
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells assessed as reduction in cell viability 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: CNc1ccc2c(cc1=O)[C@@H](NC(=O)CCC(=O)OCCCO[N+](=O)[O-])CCc1cc(OC)c(OC)c(OC)c1-2
- Properties:
- ChEMBL ID: CHEMBL4444097
- Molecule type: Unknown
- Molecular weight: 559.57
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 164.56
- LogP: 2.81
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 135; units nM; pChEMBL 6.87

## Query Molecule B
- Canonical SMILES: CNc1ccc2c(cc1=O)[C@@H](NC(=O)CCC(=O)OCCCCCO[N+](=O)[O-])CCc1cc(OC)c(OC)c(OC)c1-2
- Properties:
- ChEMBL ID: CHEMBL4581587
- Molecule type: Unknown
- Molecular weight: 587.63
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 164.56
- LogP: 3.59
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP2C9 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4879048
- Molecule type: Unknown
- Molecular weight: 291.31
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 88.84
- LogP: 2.02
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: NC(=O)c1ccc(NS(=O)(=O)c2cccc(-c3n[nH]c4cc(F)ccc34)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4866649
- Molecule type: Unknown
- Molecular weight: 410.43
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 117.94
- LogP: 3.27
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cytoplasmic vacuolation in human HeLa cells
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2c(-c3ccsc3)c3c(nc2n(C)c1=O)/C(=C/c1ccsc1)COC3
- Properties:
- ChEMBL ID: CHEMBL2391503
- Molecule type: Small molecule
- Molecular weight: 423.52
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.12
- LogP: 3.49
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.5

## 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: Cn1c(=O)c2c(-c3ccsc3)c3c(nc2n(C)c1=O)/C(=C/c1ccsc1)CCC3
- Properties:
- ChEMBL ID: CHEMBL2391502
- Molecule type: Small molecule
- Molecular weight: 421.55
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.89
- LogP: 4.3
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at human LXRbeta
- Assay organism: Homo sapiens
- Target name: Oxysterols receptor LXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1)c1cnc2c(C(F)(F)F)ccc(-c3cccc(OCc4ccc(C(Cc5ccc(-c6ccccc6)cc5)C(=O)O)cc4)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL254335
- Molecule type: Small molecule
- Molecular weight: 707.75
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.49
- LogP: 10.81
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 473; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1cccc2c(NCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12
- Properties:
- ChEMBL ID: CHEMBL253731
- Molecule type: Small molecule
- Molecular weight: 486.49
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.22
- LogP: 7.31
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Trypanocidal activity against Trypanosoma brucei brucei by Alamar Blue assay
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
- Properties:
- ChEMBL ID: CHEMBL1417019
- Preferred name: MITOXANTRONE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 517.41
- Heavy atoms: 34
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 163.18
- LogP: 0.7
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL105
- Preferred name: MITOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 334.33
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 146.89
- LogP: -1.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Glucose-dependent insulinotropic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(CC(=O)N(C)C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2010834
- Molecule type: Small molecule
- Molecular weight: 447.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.65
- LogP: 3.73
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 489; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)c(F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL2010840
- Molecule type: Small molecule
- Molecular weight: 476.48
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 67.15
- LogP: 3.49
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL255863
- Preferred name: NILOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 529.53
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 6.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.27

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
- Properties:
- ChEMBL ID: CHEMBL1976040
- Preferred name: ADAVOSERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 500.61
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.34
- LogP: 2.89
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SSK41 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SSK41
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1cc(C(F)F)c(-c2nc(C3CCOCC3)nc(N3C4CCC3COC4)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5400572
- Molecular weight: 418.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 99.28
- LogP: 2.72
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 368.8; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: Nc1cc(C(F)F)c(-c2nc(C3=CCOCC3)nc(N3C4CCC3COC4)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5426327
- Molecular weight: 416.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 99.28
- LogP: 2.62
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MAOA
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@H]1CN(c2cc(F)c(N3CCOCC3)c(F)c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL235156
- Molecule type: Small molecule
- Molecular weight: 327.29
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.1
- LogP: 0.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.88

## 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 Ki; relation =; value 63000; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL126
- Preferred name: LINEZOLID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 337.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.11
- LogP: 1.12
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant cathepsin L after 1 hr
- Assay organism: Homo sapiens
- Target name: Procathepsin L
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CN1CC[C@@H](NS(=O)(=O)c2cccc(Br)c2)C1
- Properties:
- ChEMBL ID: CHEMBL1672425
- Molecule type: Small molecule
- Molecular weight: 330.21
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.2
- LogP: 1.28
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39.81; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CCN(C#N)C2)c1
- Properties:
- ChEMBL ID: CHEMBL1672426
- Molecule type: Small molecule
- Molecular weight: 311.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.66
- LogP: 0.54
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of yeast alpha-glucosidase pre-incubated for 10 mins followed by pNPG substrate addition and measured every 30 secs for 35 mins
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4580792
- Molecule type: Unknown
- Molecular weight: 724.67
- Heavy atoms: 53
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 222.65
- LogP: 4.72
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35300; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](OC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H]2OC(=O)/C=C\c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4579556
- Molecule type: Unknown
- Molecular weight: 738.7
- Heavy atoms: 54
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 211.65
- LogP: 5.03
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 5.23