jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: CNS toxicity in NMRI mouse at 20 mg/kg, po administered as single dose through gavage up to 144 hrs
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O[C@H](c1cc(-c2ccc(Cl)cc2)nc2ccccc12)[C@@H]1CCCCN1
- Properties:
- ChEMBL ID: CHEMBL4458722
- Molecule type: Unknown
- Molecular weight: 352.87
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 4.73
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.72

## 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: O[C@@H](c1cc(-c2ccc(Cl)cc2)nc2ccccc12)[C@H]1CCCCN1
- Properties:
- ChEMBL ID: CHEMBL4551974
- Molecule type: Unknown
- Molecular weight: 352.87
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 4.73
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DNA topoisomerase 2alpha using plasmid pNO1 substrate incubated at 37 degC for 30 mins by fluorimetry
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 2-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(SCCc2ccccc2)c2nc[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL1437990
- Molecule type: Small molecule
- Molecular weight: 271.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.48
- LogP: 2.27
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 85000; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TR-FRET Assay: Ten nanomolar of 6x Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(8-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-C1, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase XIAP
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCN(S(C)(=O)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL3901230
- Molecule type: Small molecule
- Molecular weight: 659.6
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 117.28
- LogP: 3.42
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 54800; units nM; pChEMBL 4.26; comment 414176

## Query Molecule B
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2cccc3c2CN(S(C)(=O)=O)C3)C1=O
- Properties:
- ChEMBL ID: CHEMBL3979396
- Molecule type: Small molecule
- Molecular weight: 472.57
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.05
- LogP: 0.98
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-1 infected in HEL cells assessed as inhibition of virus plaque formation
- Assay organism: Human alphaherpesvirus 3
- Assay cell type: HEL
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
- Properties:
- ChEMBL ID: CHEMBL31634
- Preferred name: BRIVUDINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 333.14
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -0.46
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 33000; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of 3H-SAM from human PRMT3 at 10 uM in presence of substrate by SPA assay
- Assay organism: Homo sapiens
- Target name: Protein arginine N-methyltransferase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCCN1CCC(NC(=O)c2ccc3c(Nc4ccc(CN)cc4)ncnc3c2)C1
- Properties:
- ChEMBL ID: CHEMBL5633967
- Molecular weight: 419.53
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 108.2
- LogP: 1.86
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.44

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CNCCN1CC[C@@H](NC(=O)c2ccc3c(Nc4ccc(CN)cc4)ncnc3c2)C1
- Properties:
- ChEMBL ID: CHEMBL5633779
- Molecular weight: 419.53
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 108.2
- LogP: 1.86
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: PDSP Primary Binding target: HTR1B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintilation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter.
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNC(=O)c2cc(-c3cncc(Cl)c3)cnc2-c2ccccn2)nc1OC
- Properties:
- ChEMBL ID: CHEMBL3338866
- Preferred name: MK-1064
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 461.91
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.12
- LogP: 4.2
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.44

## 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; relation =; value -4.47; units %; comment Inactive

## Query Molecule B
- Canonical SMILES: OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1263
- Preferred name: SALMETEROL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 415.57
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 81.95
- LogP: 4.11
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in Swiss albino mouse at 300 mg/kg, ip after 4 hrs by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCC(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL3883351
- Molecule type: Small molecule
- Molecular weight: 322.37
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.37
- LogP: 3.18
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.4

## 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: CCCC(C)C(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3883227
- Molecule type: Small molecule
- Molecular weight: 386.88
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.37
- LogP: 4.24
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3K p110delta (unknown origin) using lipid substrate after 40 mins by kinase-Glo assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)c5ccco5)C4)c3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4226448
- Molecule type: Small molecule
- Molecular weight: 415.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.38
- LogP: 3.62
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.5; units nM; pChEMBL 8.26

## Query Molecule B
- Canonical SMILES: COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CC5)C4)c3c2)cc1C#N
- Properties:
- ChEMBL ID: CHEMBL4226800
- Molecule type: Small molecule
- Molecular weight: 414.47
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 104.03
- LogP: 2.99
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in E. coli. In each case, a discontinuous radiometric assay may be used to monitor the inhibition of progesterone reduction (20-ketosteroid reduction) catalyzed by AKR1C1, the inhibition of Δ4-AD reduction (17-ketosteroid reduction) catalyzed by AKR1C3, and the inhibition of 5α-DHT reduction (3-ketosteroid reduction) catalyzed by AKR1C2 and AKR1C4 (by measuring the formation of 20α-hydroxyprogesterone, testosterone or 3α-androstanediol by radiochromatography). Secondary screens of the compounds of interest include: (a) a full-screen against all nine human recombinant AKR enzymes to ensure there are no-intended off-target effects (in this context AKR1B10 (retinal reductase; SEQ ID NO:5) has been shown to be potently inhibited by N-phenylanthranilates) (Endo et al., 2010, Biol. Pharm. Bull. 33:886-90); (b) a screen against COX-1 and COX-2 to reaffirm that compounds do not act as NSAIDs; and (c) an expanded screen against other nuclear receptors (especially other steroid hormone receptors).
- Target name: Aldo-keto reductase family 1 member C4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccccc1Nc1cc(C(F)(F)F)ccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL3899044
- Molecule type: Small molecule
- Molecular weight: 326.23
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.47
- LogP: 4.06
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26; comment 312447

## Query Molecule B
- Canonical SMILES: CC(=O)c1ccc(C(=O)O)c(Nc2ccccc2C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL3973623
- Molecule type: Small molecule
- Molecular weight: 299.28
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 103.7
- LogP: 3.03
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of thrombin (IIa)
- Assay organism: Homo sapiens
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NC(=O)CCNC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL333098
- Molecule type: Small molecule
- Molecular weight: 452.54
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 174.55
- LogP: -1
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 73000; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: Nc1n[nH]c(CCCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)n1
- Properties:
- ChEMBL ID: CHEMBL120029
- Molecule type: Small molecule
- Molecular weight: 493.61
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 175.56
- LogP: 1.15
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of urokinase-type plasminogen activator using Glt-Gly-Arg-AMC as substrate by spectrofluorometry
- Target name: Urokinase-type plasminogen activator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NC(=O)c1nc(Cl)c(NCC(=O)O)nc1N
- Properties:
- ChEMBL ID: CHEMBL1962712
- Molecule type: Small molecule
- Molecular weight: 287.67
- Heavy atoms: 19
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 180.1
- LogP: -1.17
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: NC(N)=NC(=O)c1nc(Cl)c(NCC(=O)OCc2ccccc2)nc1N
- Properties:
- ChEMBL ID: CHEMBL2013185
- Molecule type: Small molecule
- Molecular weight: 377.79
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 171.6
- LogP: 0.28
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PDE4B
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C2\SC(=S)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL224521
- Molecule type: Small molecule
- Molecular weight: 251.33
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 38.33
- LogP: 2.18
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.65

## 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: COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL256184
- Molecule type: Small molecule
- Molecular weight: 409.51
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of BRD3 (D1) (unknown origin) at 5 uM incubated for 30 mins using histone H4 peptide (1-21) K5/8/12/16Ac-biotin by alpha screen assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nnnn2C)cc1S(=O)(=O)NC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3621264
- Molecule type: Small molecule
- Molecular weight: 321.41
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.77
- LogP: 1.41
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.92

## 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: Cc1nc(-c2ccc(C)c(S(=O)(=O)NC3CCCC3)c2)no1
- Properties:
- ChEMBL ID: CHEMBL3621262
- Molecule type: Small molecule
- Molecular weight: 321.4
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.09
- LogP: 2.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: NACHT, LRR and PYD domains-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CCNC(=O)/C(=C/c1ccc(Br)cc1)CS(=O)(=O)CCC#N
- Properties:
- ChEMBL ID: CHEMBL5591066
- Molecular weight: 491.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 96.26
- LogP: 3.53
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1050; units nM; pChEMBL 5.98

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cn(Cc3cc(Cl)ccc3OC)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5435765
- Molecular weight: 329.79
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.17
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.16