jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of N-terminal His-tagged human PPARgamma LBD (207 to 474 residues) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as reduction in S245 phosphorylation level at 10 uM incubated for 60 mins by ELISA
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL191275
- Molecule type: Small molecule
- Molecular weight: 318.37
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.73

## 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: O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL522936
- Molecule type: Small molecule
- Molecular weight: 318.37
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Enoyl-acyl-carrier protein reductase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@@H](C)c1ccc(C)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL460033
- Preferred name: XANTHORRIZOL
- Molecule type: Small molecule
- Molecular weight: 218.34
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 4.55
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.73

## 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=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21
- Properties:
- ChEMBL ID: CHEMBL9352
- Preferred name: NARINGENIN
- Molecule type: Small molecule
- Molecular weight: 272.26
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 2.51
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at recombinant human muscarinic M2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-mediated cAMP accumulation after 10 mins by FRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(CC[N+](C)(C)C)c1.O=C[O-]
- Properties:
- ChEMBL ID: CHEMBL4091934
- Molecule type: Small molecule
- Molecular weight: 239.31
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 49.36
- LogP: 0.31
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6309.57; units nM; pChEMBL 5.2
- type EC50; relation =; value 6300; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: CC(=O)OCC[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL667
- Preferred name: ACETYLCHOLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 146.21
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 0.26
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 1
- Fraction Csp3: 0.86
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for full-length MARK3
- Assay organism: Homo sapiens
- Target name: MAP/microtubule affinity-regulating kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 410; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL608533
- Preferred name: MIDOSTAURIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 570.65
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.73
- LogP: 5.91
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of electroantennogram response of Zeuzera pyrina males to sex pheromone at 0.1 ug/antenna topical application by electrophysiology
- Assay organism: Zeuzera pyrina
- Target name: Zeuzera pyrina
- Target type: ORGANISM
- Target organism: Zeuzera pyrina

## Reference Molecule A
- Canonical SMILES: CCCC/C=C\CCCCCCCCC/C=C/CC(=O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2272091
- Molecule type: Small molecule
- Molecular weight: 346.48
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 7.32
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.22

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCCC/C=C\CCCCCCCC/C=C/CCC(=O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2272090
- Molecule type: Small molecule
- Molecular weight: 346.48
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 7.32
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against SFV infected in BHK cells assessed as decrease in surviving virus fraction at 200 uM treated during time of viral adsorption for 1 hr measured after 5 hrs by luciferase reporter gene assay
- Assay organism: Semliki Forest virus
- Assay cell type: BHK
- Target name: Semliki Forest virus
- Target type: ORGANISM
- Target organism: Semliki Forest virus

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL269277
- Preferred name: BETULINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@]12CC[C@]3(C(C)C)C1=C1[C@H](C[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]1(C)CC2)n1c(=O)n(-c2ccccc2)c(=O)n13
- Properties:
- ChEMBL ID: CHEMBL602340
- Molecule type: Small molecule
- Molecular weight: 699.93
- Heavy atoms: 51
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 101.53
- LogP: 7.34
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC9 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc2c(c1)CN(Cc1ccc(-c3cccc([N+](=O)[O-])c3)o1)CC2
- Properties:
- ChEMBL ID: CHEMBL3338404
- Molecule type: Small molecule
- Molecular weight: 393.4
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.85
- LogP: 3.53
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 65800; units nM; pChEMBL 4.18

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc2c(c1)C[C@H](Nc1nccc(-c3cccnc3)n1)CC2
- Properties:
- ChEMBL ID: CHEMBL3338418
- Molecule type: Small molecule
- Molecular weight: 361.41
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.03
- LogP: 2.63
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC/MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc(-c2ccccc2F)on1
- Properties:
- ChEMBL ID: CHEMBL4126548
- Molecule type: Small molecule
- Molecular weight: 400.41
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.25
- LogP: 2.68
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44100; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: CC[C@@]1(c2ccccc2)NC(=O)N(Cc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL3977345
- Molecule type: Small molecule
- Molecular weight: 294.35
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 3.04
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of pore formation in negatively charged DOPE/DOPG large unilamellar vesicles assessed as calcein release at 0.39 to 50 uM measured for 60 mins by fluorescence based assay
- Target name: Lipid bilayer
- Target type: LIPID

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL412927
- Preferred name: MELITTIN
- Molecule type: Protein
- Molecular weight: 2846.51
- Heavy atoms: 201
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 37
- TPSA: 1152.34
- LogP: -9.08
- Rotatable bonds: 97
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.02

## 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: CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCC[C@@H](CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4454316
- Molecule type: Unknown
- Molecular weight: 2846.51
- Heavy atoms: 201
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 37
- TPSA: 1152.34
- LogP: -9.23
- Rotatable bonds: 97
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of CRL4/CRBN ubiquitin ligase-mediated NPM-ALK fusion protein degradation in human SU-DHL1 cells pretreated with pomalidomide for 2 hrs followed by compound addition at 100 nM and measured after 6 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Protein cereblon/NPM/ALK
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4161454
- Molecule type: Small molecule
- Molecular weight: 914.49
- Heavy atoms: 64
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 221.13
- LogP: 5.7
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.07

## 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: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCOCCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4165519
- Molecule type: Small molecule
- Molecular weight: 1134.75
- Heavy atoms: 79
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 19
- TPSA: 267.28
- LogP: 5.79
- Rotatable bonds: 31
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor expressed in HEK293 cells after 120 mins by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Type-1 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)nc1N(C(C)=O)c1ccc(CC)cc1
- Properties:
- ChEMBL ID: CHEMBL1824003
- Molecule type: Small molecule
- Molecular weight: 535.61
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 118.89
- LogP: 5.2
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5800; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)nc1N(C(C)=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1823999
- Molecule type: Small molecule
- Molecular weight: 507.55
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 118.89
- LogP: 4.64
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4085511
- Molecule type: Small molecule
- Molecular weight: 561.64
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 138.34
- LogP: 4.67
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 938.5; units nM; pChEMBL 6.03

## Query Molecule B
- Canonical SMILES: CCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4086442
- Molecule type: Small molecule
- Molecular weight: 527.63
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 124.35
- LogP: 3.48
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human H4 receptor expressed in CHO cell membranes co-expressing Galphai2 by GTPgamma[35S] binding assay
- Assay organism: Homo sapiens
- Target name: Histamine H4 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C(=N/[C@H](C)Cc2cnc[nH]2)c2ccccc2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4077914
- Molecule type: Small molecule
- Molecular weight: 335.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.5
- LogP: 3.59
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6750; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)c(CC(=O)NCCCO)c(C)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL25725
- Molecule type: Small molecule
- Molecular weight: 414.89
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.56
- LogP: 3.34
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: ACC1 Enzyme Activity Assay: 4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution was added to a 384-well plate; and then 0.5 μL of different concentrations of compound were added. The mixture was incubated at room temperature for 15 min.2× Substrate (40 μM ATP, 20 μM acetyl CoA, 60 mM NaHCO3) was prepared using the buffer prepared in 2.1; 5 μL of 2× substrate was added to the 384-well plate, and the mixture was incubated at room temperature for 30 min; 10 μL ADP-Glo reagent was added, the mixture was incubated at room temperature for 40 min, and then the reaction was terminated; finally, 20 μL of the enzyme detection reagent was added, the mixture was incubated at room temperature for 40 min, and an Envision 2104 instrument was used to read the relative light units (RLU).
- Assay organism: Homo sapiens
- Target name: Acetyl-CoA carboxylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)N1CC(n2c(=O)c3c(C)c(-c4ncco4)sc3n(CC(OC3CCOCC3)c3ccccc3OC)c2=O)C1
- Properties:
- ChEMBL ID: CHEMBL6057395
- Molecular weight: 630.75
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 135.1
- LogP: 3.34
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.26

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.35; units nM; pChEMBL 8.87; comment 1114846

## Query Molecule B
- Canonical SMILES: COc1ccccc1C(Cn1c(=O)n(C2CNC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL6057599
- Molecular weight: 538.63
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 109.75
- LogP: 3.28
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 8.55