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 c-SRC by Hot Spot filtration binding assay
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(Nc2ncc(-c3ccc(O)c(O)c3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL1271642
- Molecule type: Small molecule
- Molecular weight: 347.35
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 138.68
- LogP: 2.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: c1cc(-c2cnc3c(-c4cn[nH]c4)cnn3c2)ccc1OCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1271532
- Molecule type: Small molecule
- Molecular weight: 390.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.57
- LogP: 2.5
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Inosine-5'-monophosphate dehydrogenase
- Target type: SINGLE PROTEIN
- Target organism: Cryptococcus neoformans var. neoformans serotype D (strain JEC21 /ATCC MYA-565) (Filobasidiella neoformans)

## Reference Molecule A
- Canonical SMILES: O=S1(=O)C=C(Sc2nnc(-c3ccccc3)o2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1602759
- Molecule type: Small molecule
- Molecular weight: 342.4
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 73.06
- LogP: 3.61
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## 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: COc1ccccc1-c1nnc(SC2=CS(=O)(=O)c3ccccc32)o1
- Properties:
- ChEMBL ID: CHEMBL4284098
- Molecule type: Small molecule
- Molecular weight: 372.43
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 82.29
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: NKM-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
- Properties:
- ChEMBL ID: CHEMBL401930
- Molecule type: Small molecule
- Molecular weight: 479.97
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 106.27
- LogP: 3.86
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5211; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL514499
- Preferred name: GW843682X
- Molecule type: Small molecule
- Molecular weight: 477.46
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.6
- LogP: 4.8
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HEK293T cells expressing CXCR3 at 10 uM incubated overnight by ApoTox-Glo Triplex assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3785857
- Molecule type: Small molecule
- Molecular weight: 584.76
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 108.56
- LogP: 4.83
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.23

## 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)OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3786152
- Molecule type: Small molecule
- Molecular weight: 758.96
- Heavy atoms: 56
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.91
- LogP: 7.12
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Plasmodium vivax N-myristoyltransferase by fluorescence analysis
- Assay organism: Plasmodium vivax
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cccc(COC(=O)c2sc3ccccc3c2OC2CCNCC2)c1
- Properties:
- ChEMBL ID: CHEMBL2312449
- Molecule type: Small molecule
- Molecular weight: 397.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 56.79
- LogP: 4.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: COc1cccc(COC(=O)c2sccc2OC2CCNCC2)c1
- Properties:
- ChEMBL ID: CHEMBL3770735
- Molecule type: Small molecule
- Molecular weight: 347.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 56.79
- LogP: 3.24
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antiproliferative activity against human CCRF-CEM cells assessed as decrease in cell viability after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NCCN4CCOCC4)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL3237857
- Molecule type: Small molecule
- Molecular weight: 432.51
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 127.16
- LogP: 0.42
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64000; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NCCN)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL3237854
- Molecule type: Small molecule
- Molecular weight: 362.42
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 140.71
- LogP: 0.05
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against bortezomib-resistant human L-363 cells assessed as inhibition of cell proliferation at 1 uM incubated for 5 days by WST-1 assay
- Assay organism: Homo sapiens
- Assay cell type: L-363
- Target name: L-363
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
- Properties:
- ChEMBL ID: CHEMBL1230165
- Preferred name: SILMITASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 349.78
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.11
- LogP: 4.88
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- 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: O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ncncc12
- Properties:
- ChEMBL ID: CHEMBL5288779
- Molecular weight: 330.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88
- LogP: 3.49
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to His-tagged UbcH5B (unknown origin)-coated Ni-NTA beads assessed as measuring green fluorescence at 10 uM incubated for 30 mins by laser scanning microscopy
- Assay organism: Homo sapiens
- Target name: Ubiquitin-conjugating enzyme E2 D2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=S(C)(=O)N1CC(=O)N[C@@H](CN(CC(=O)N[C@H](CCCCN)CN(CC(=O)N[C@H](CC(C)C)CN(CC(N)=O)S(=O)(=O)CCN)S(C)(=O)=O)S(C)(=O)=O)CCCCNC(=O)c2ccc(cc2)C(=O)NCCCC[C@@H](NC(=O)CN(C[C@@H](CCCCN)NC(=O)CN(C[C@@H](CCCCN)NC(=O)CN(C[C@@H](CCCCN)NC(=O)CCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Cc3cc(O)ccc32)S(=O)(=O)c2ccc(OC)cc2)S(C)(=O)=O)S(=O)(=O)CCN)CN(S(C)(=O)=O)CC(=O)N[C@H](CCCCN)C1
- Properties:
- ChEMBL ID: CHEMBL5440318
- Molecular weight: 2733.51
- Heavy atoms: 182
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 39
- TPSA: 898.25
- LogP: -3.8
- Rotatable bonds: 70
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.61
- 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: C=S(C)(=O)N(CC(=O)N[C@H](CC(C)C)CN(CC(=O)N[C@H](CCCCN)CN(CC(=O)N[C@H](CC(C)C)CN(CC(N)=O)S(=O)(=O)CCN)S(C)(=O)=O)S(=O)(=O)CC(C)C)C[C@@H](CCCCN)NC(=O)CN(C[C@H]1CCCCNC(=O)c2ccc(cc2)C(=O)NCCCC[C@@H](NC(=O)CN(C[C@@H](CCCCN)NC(=O)CCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Cc3cc(O)ccc32)S(=O)(=O)c2ccc(OC)cc2)CN(S(C)(=O)=O)CC(=O)N[C@H](CCCCN)CN(S(=O)(=O)CCN)CC(=O)N1)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL5433769
- Molecular weight: 2760.58
- Heavy atoms: 184
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 38
- TPSA: 872.23
- LogP: -1.86
- Rotatable bonds: 70
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to I2-IBS, imidazoline binding site of MAO
- Assay organism: Rattus norvegicus
- Target name: Monoamine oxidase
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C1=C(C2=NCCN2)CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL266386
- Molecule type: Small molecule
- Molecular weight: 198.27
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.39
- LogP: 2.02
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11.22; units nM; pChEMBL 7.95

## Query Molecule B
- Canonical SMILES: c1ccc(-c2ccc(C3=NCCN3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL213439
- Preferred name: FURALINE
- Molecule type: Small molecule
- Molecular weight: 212.25
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.53
- LogP: 2.3
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition constant for Acetylcholinesterase
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL345124
- Preferred name: PROPIDIUM
- Molecule type: Small molecule
- Molecular weight: 668.41
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 55.92
- LogP: -1
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7140; units nM; pChEMBL 5.15

## Query Molecule B
- Canonical SMILES: Nc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL95
- Preferred name: TACRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 198.27
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 2.7
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Maximum transcriptional activation of human PPAR gamma receptor
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1ccc(OCC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL37495
- Molecule type: Small molecule
- Molecular weight: 423.41
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.56
- LogP: 5.42
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6400; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: Cc1cc(SCc2oc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL289887
- Molecule type: Small molecule
- Molecular weight: 437.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.56
- LogP: 5.73
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme Activity Assay: The assay was run in a 384-well microliter plate at 37° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or 0.09 nM mouse PrCP (CHO) enzyme, 15 uM substrate and varying concentrations of inhibitor in buffer containing 10 mM NaOAc, 100 mM NaCl and 19.5 ug/mL BSA at pH 5.5. The assay also contained 2% DMSO used to solubilize the substrate and inhibitor. Inhibitors were prepared in 100% DMSO and serial diluted (in 100% DMSO) to generate 11 point titration curves. Either 39 uL of human or mouse PrCP enzyme was added to the wells of the assay plate, followed by a 1 uL addition of the serially diluted inhibitor and mixed three times using a 30 uL mix volume. The reaction was initiated by the addition of 10 uL substrate and mixed three times using a 30 μL mix volume. The reactions were monitored continuously over 25 min at 37° C. to obtain initial velocities.
- Assay organism: Homo sapiens
- Target name: Lysosomal Pro-X carboxypeptidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(-c2nc(C3C4CN(CCc5ccccc5)CC43)n(-c3ncccn3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3976324
- Molecule type: Small molecule
- Molecular weight: 426.5
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 59.73
- LogP: 3.75
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28.6; units nM; pChEMBL 7.54; comment 411203

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccccc1C(F)(F)F)N1CCC(c2cc(-c3ccc(F)cc3)nn2-c2ncccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL3912879
- Molecule type: Small molecule
- Molecular weight: 509.51
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.91
- LogP: 5.44
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CA9 by phenol red dye based stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CCCN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc2c(c1)no[n+]2[O-]
- Properties:
- ChEMBL ID: CHEMBL5596510
- Molecular weight: 415.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 157.23
- LogP: 0.71
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 20.3; units nM; pChEMBL 7.69

## Query Molecule B
- Canonical SMILES: O=C(OCCCOc1ccc2oc(=O)ccc2c1)c1ccc2c(c1)no[n+]2[O-]
- Properties:
- ChEMBL ID: CHEMBL5590449
- Molecular weight: 382.33
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 118.71
- LogP: 2.19
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on ACH1 gene expression in delta snq2, delta pdr5 and delta erg6 knock out yeast YRP1 bearing cdc28-4 mutant allele assessed as change in mRNA level at 25 M after 2 hrs by high-density oligonucleotide array
- Assay organism: Saccharomyces cerevisiae
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: CC(C)n1cnc2/c(=N/c3cccc(Cl)c3)nc(NCCO)[nH]c21
- Properties:
- ChEMBL ID: CHEMBL311228
- Molecule type: Small molecule
- Molecular weight: 346.82
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 91.12
- LogP: 2.63
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.66

## 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: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL428690
- Preferred name: ALVOCIDIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 401.85
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.14
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Ubiquitin carboxyl-terminal hydrolase 28
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C5CCC5)CC4)cc3)sc2n1
- Properties:
- ChEMBL ID: CHEMBL4572877
- Molecule type: Unknown
- Molecular weight: 449.62
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 74.49
- LogP: 3.83
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccccn4)c3)sc2n1
- Properties:
- ChEMBL ID: CHEMBL4553590
- Molecule type: Unknown
- Molecular weight: 472.62
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 96.17
- LogP: 3.63
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.7