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: Radioligand Binding Assay: Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in μOR containing Sf9 insect cell membranes. The reaction contained 40 fmol of μOR and was incubated in a buffer of 20 mM HEPES pH 7.5, 100 mM sodium chloride, and 0.1% bovine serum albumin for 1 hour at 25° C. To separate free from bound radioligand, reactions were rapidly filtered over Whatman GF/B filters with the aid of a Brandel harvester and 3H-DPN counts were measured by liquid scintillation. Compounds with more than 25% of 3H-DPN radioactivity were further tested in full dose-response to determine the affinity (Ki) in HEK293 membranes. Subsequently, the 15 analogs were tested in full dose-response for affinity at the μOR and the κOR by the National Institutes of Mental Health Psychoactive Drug Screen Program (PDSP), as were the affinities of compounds 12, PZM21, and their stereoisomers at the μOR, δOR, κOR and nociception receptor.
- Assay organism: Homo sapiens
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1cn2ccccc2n1)NCC1(c2ccccc2)CCC1
- Properties:
- ChEMBL ID: CHEMBL5898752
- Molecular weight: 319.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.4
- LogP: 3.11
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1360; units nM; pChEMBL 5.87; comment 1220568

## Query Molecule B
- Canonical SMILES: CN(C)[C@@H](CNC(=O)Nc1cccnc1Cl)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5935189
- Molecular weight: 332.84
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.26
- LogP: 3.03
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at Rattus norvegicus (rat) dopamine D2/D3 receptor transfected in african green monkey COS7 cells assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 10 min
- Assay organism: Rattus norvegicus
- Assay cell type: COS-7
- Target name: Dopamine receptor D2 and D3
- Target type: SELECTIVITY GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN[C@H]1CCc2nc(N)sc2C1
- Properties:
- ChEMBL ID: CHEMBL301265
- Preferred name: PRAMIPEXOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 211.33
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.94
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.98; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CCCN1CCO[C@@H]2c3cc(C(N)=O)ccc3CC[C@H]21
- Properties:
- ChEMBL ID: CHEMBL484599
- Molecule type: Small molecule
- Molecular weight: 274.36
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.56
- LogP: 1.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiparasitic activity Toxoplasma gondii RH infected Swiss albino mouse assessed as clear mononuclear cells in host liver focal granuloma at 0.25 mg, po administered 48 hr post-infection measured after 3 days by haematoxylin and eosin staining relative to control
- Assay organism: Toxoplasma gondii
- Target name: Toxoplasma gondii
- Target type: ORGANISM
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL2261698
- Molecule type: Small molecule
- Molecular weight: 306.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 59.59
- LogP: 2.05
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## 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: CC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL2261697
- Molecule type: Small molecule
- Molecular weight: 262.33
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 1.77
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Migrastatic activity against human BLM cells assessed as decrease in cell migration at 10 uM incubated for 24 hrs by spheroid invasion assay
- Assay organism: Homo sapiens
- Assay cell type: BLM
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@]12C(=O)N[C@@H](Cc3ccccc3)[C@@H]1[C@H](C)C(C)=C[C@@H]2CCCOCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5433011
- Molecular weight: 461.6
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 4.71
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.25

## 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: CC1=C[C@H](CCOCCc2ccccc2)[C@]2(CO)C(=O)N[C@@H](Cc3ccccc3)[C@@H]2[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL5401563
- Molecular weight: 433.59
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 4.18
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK2
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL2208029
- Molecule type: Small molecule
- Molecular weight: 457.46
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.38
- LogP: 4.7
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.58

## 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 39.6; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: N[C@H](CO)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL2208033
- Molecule type: Small molecule
- Molecular weight: 434.5
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.63
- LogP: 1.98
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 8.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ATPase activity in human recombinant DDX3 expressed in Escherichia coli by luciferase-based luminescence assay in presence of ATP
- Assay organism: Homo sapiens
- Target name: ATP-dependent RNA helicase DDX3X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL457233
- Molecule type: Small molecule
- Molecular weight: 463.38
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.64
- LogP: 4.38
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90000; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL456198
- Molecule type: Small molecule
- Molecular weight: 463.38
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.64
- LogP: 4.38
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 48 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: C=CCn1c(-c2cc3c(cc2C=C)OCO3)cc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL1819380
- Molecule type: Small molecule
- Molecular weight: 331.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 4.23
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19320; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: C=CCn1c(-c2cc(OC)c(OC)cc2COCOC)cc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL1819383
- Molecule type: Small molecule
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 58.92
- LogP: 3.99
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(CCC)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3337770
- Molecule type: Small molecule
- Molecular weight: 407.47
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 145.61
- LogP: 1.18
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.55

## 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 AC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCC(CCC)C(=O)O[C@H]1[C@H](n2cnc3c(N)ncnc32)O[C@H](CO)[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3337768
- Molecule type: Small molecule
- Molecular weight: 407.47
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 145.61
- LogP: 1.18
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant PRC2 complex (unknown origin) assessed as Equilibrium dissociation constant by surface plasmon resonance assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)CCCCCCCCc5cn(CCOCCOCCOCCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5200169
- Molecular weight: 1270.5
- Heavy atoms: 92
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 19
- TPSA: 297.89
- LogP: 5.74
- Rotatable bonds: 38
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 16.19; units nM; pChEMBL 7.79

## Query Molecule B
- Canonical SMILES: CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(C(=O)CCCCCCCCc5cn(CCOCCOCCOCCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)nc3)cc21
- Properties:
- ChEMBL ID: CHEMBL5172059
- Molecular weight: 1297.57
- Heavy atoms: 94
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 18
- TPSA: 285
- LogP: 7.04
- Rotatable bonds: 39
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Ecto-5'-nucleotidase expressed in Sf9 cells using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hrs by spectrophotometeric analysis
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: 5'-nucleotidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)/C(=N/Nc2ccc(S(N)(=O)=O)cc2)N2CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4640161
- Molecule type: Unknown
- Molecular weight: 444.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123.32
- LogP: 1.68
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3420; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/C(=O)/C(=N/Nc2ccc(S(N)(=O)=O)cc2)N2CCOCC2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4639482
- Molecule type: Unknown
- Molecular weight: 474.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 132.55
- LogP: 1.69
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity for glycine site on the NMDA receptor.
- Target name: Glutamate receptor ionotropic, NMDA 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1c(Br)c[n+]([O-])c2nc(O)c(O)nc12
- Properties:
- ChEMBL ID: CHEMBL92282
- Molecule type: Small molecule
- Molecular weight: 272.06
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.18
- LogP: 0.75
- Rotatable bonds: 0
- 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 = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 537.03; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: Cc1c(Cl)c[n+]([O-])c2nc(O)c(O)nc12
- Properties:
- ChEMBL ID: CHEMBL330190
- Molecule type: Small molecule
- Molecular weight: 227.61
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.18
- LogP: 0.64
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length human KDM4B assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 1000 uM 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 15 mins by AlphaScreen assay
- Assay organism: Homo sapiens
- Target name: Lysine-specific demethylase 4B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12
- Properties:
- ChEMBL ID: CHEMBL4525269
- Molecule type: Unknown
- Molecular weight: 364.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.7
- LogP: 2.48
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.77

## 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 11060; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: O=c1[nH]cnc2c(-n3cc(CCN4CCC5(CCc6ccccc65)CC4)cn3)nccc12
- Properties:
- ChEMBL ID: CHEMBL4449500
- Molecule type: Unknown
- Molecular weight: 426.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.7
- LogP: 3.03
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Malassezia pachydermatis
- Target type: ORGANISM
- Target organism: Malassezia pachydermatis

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL157101
- Preferred name: KETOCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 531.44
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.06
- LogP: 4.21
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## 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

## Query Molecule B
- Canonical SMILES: NCCc1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL7087
- Molecule type: Small molecule
- Molecular weight: 200.26
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 86.18
- LogP: -0.16
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.
- Target name: Thromboxane-A synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(CNS(=O)(=O)c2ccc(Cn3c(C)nc4cnccc43)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL117018
- Molecule type: Small molecule
- Molecular weight: 640.77
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 137.66
- LogP: 5.16
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.7; units nM; pChEMBL 8.33

## Query Molecule B
- Canonical SMILES: CCOC(=O)CCCCO/N=C(\c1ccc(NC(=O)C2CSC(c3cccnc3)N2)cc1)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL116673
- Molecule type: Small molecule
- Molecular weight: 533.65
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 114.8
- LogP: 4.32
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: CDK9/cyclin T1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(F)c1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4215419
- Molecule type: Small molecule
- Molecular weight: 457.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.1
- LogP: 4.29
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: COc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4209102
- Molecule type: Small molecule
- Molecular weight: 457.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.1
- LogP: 4.29
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.91