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 human ERG
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL3288854
- Molecule type: Small molecule
- Molecular weight: 425.51
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 80.47
- LogP: 2.84
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18830; units nM; pChEMBL 4.72

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells after 72 hrs by methylene blue assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 87.2; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2O)cc1N
- Properties:
- ChEMBL ID: CHEMBL3234199
- Molecule type: Small molecule
- Molecular weight: 333.34
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 100.24
- LogP: 2.24
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 7.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SMMC7721 cells
- Assay organism: Homo sapiens
- Assay cell type: SMMC-7721
- Target name: SMMC-7721
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccccc1-n1ncnc1Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1801926
- Preferred name: PENIPANOID A
- Molecule type: Small molecule
- Molecular weight: 295.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.24
- LogP: 2.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 54200; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KM12 cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: KM12
- Target name: KM12
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1cc(/C=C2\CNC/C(=C\c3ccc(O)c(CN(C)C)c3)C2=O)ccc1O.Cl.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3763325
- Molecule type: Small molecule
- Molecular weight: 530.92
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 76.04
- LogP: 4.13
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

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

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

## Query Molecule B
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H460 cells using 10% 2-HPbetaCD compound formulation after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1n(Cc2ccc3ccccc3c2)cc[n+]1Cc1ccc2ccccc2c1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4065263
- Molecule type: Small molecule
- Molecular weight: 457.42
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 8.81
- LogP: 2.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.36

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 990; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CCCc1n(Cc2ccc3ccccc3c2)cc[n+]1Cc1ccc2ccccc2c1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4066331
- Molecule type: Small molecule
- Molecular weight: 471.44
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 8.81
- LogP: 3.14
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HeLa cells assessed as reduction in cell viability measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4847786
- Molecule type: Unknown
- Molecular weight: 1109.39
- Heavy atoms: 79
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 12
- TPSA: 454.52
- LogP: -1.13
- Rotatable bonds: 35
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.02

## 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[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4871289
- Molecule type: Unknown
- Molecular weight: 1070.36
- Heavy atoms: 76
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 12
- TPSA: 438.73
- LogP: -1.61
- Rotatable bonds: 35
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ALK5 in presence of 1 microM ATP
- Assay organism: Homo sapiens
- Target name: TGF-beta receptor type-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-n2nnc(CCC(C)C)c2-c2ccc3nccnc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL2324828
- Molecule type: Small molecule
- Molecular weight: 358.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.38
- LogP: 4.17
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8600; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: Cc1cccc(-n2nnc(Cc3ccccc3)c2-c2ccc3nccnc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL2325040
- Molecule type: Small molecule
- Molecular weight: 378.44
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.38
- LogP: 4.17
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis DNA gyrase GyrA A83S mutant/GyrB R447K mutant gene
- Assay organism: Mycobacterium tuberculosis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL32
- Preferred name: MOXIFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 401.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.8
- LogP: 2.37
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
- Properties:
- ChEMBL ID: CHEMBL826
- Preferred name: ENOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 320.32
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.46
- LogP: 0.66
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HEK cells after 16 hrs by resazurin-based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1nc(N)nc2[nH]cc(-c3ccc(F)cc3)c12
- Properties:
- ChEMBL ID: CHEMBL3318807
- Molecule type: Small molecule
- Molecular weight: 286.31
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.82
- LogP: 3.13
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81910; units nM; pChEMBL 4.09

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(C[N+](=O)[O-])c2c(N)nc(N)nc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL3319007
- Molecule type: Small molecule
- Molecular weight: 288.31
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 146.98
- LogP: 0.94
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP13 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL83209
- Molecule type: Small molecule
- Molecular weight: 444.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.94
- LogP: 3.06
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- 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; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: O=C(NO)c1cccc(F)c1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2337130
- Molecule type: Small molecule
- Molecular weight: 462.42
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.94
- LogP: 3.2
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: AlphaScreen Assay A2: BRD4-BD1 and BRD4-BD2 assays were conducted in white 384-well polystyrene plate in a final volume of 40 μL for BD1 and 60 μL for BD2. Inhibitors were first serially diluted in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 1.25% (BD1) and 0.83% (BD2). The assays were carried out at room temperature in the assay buffer (50 mM Tris-HCl, pH 7.5, 0.01% Tween-20, 0.01% BSA, 5 mM DTT), containing 50 nM Biotin-labeled tetra-acetylated histone H4 peptide (H4Ac4) and BRD4-BD1 or BRD4-BD2 protein at concentration less than 1 nM. The incubation for 75 min. was followed by the addition of 20 μL of assay buffer supplemented with Streptavidin donor beads (PerkinElmer 6760002) and GSH Acceptor beads (PerkinElmer-AL109C) at final concentration 2-4 μg/mL under reduced light. After plate sealing, the plate was incubated in the dark at room temperature for 75 min. before reading on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting the curve of percent control activity versus the log of the inhibitor concentration using the GraphPad Prism 5 software.
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1-c1cc(Br)c2[nH]c(=O)n3c2c1OCC3c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL5878393
- Molecular weight: 427.26
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.94
- LogP: 3.74
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.53

## 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 842410

## Query Molecule B
- Canonical SMILES: Cc1noc(C)c1-c1ccc2nc(N3CC(O)C3)n3c2c1OC[C@@H]3c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL6027008
- Molecular weight: 403.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 89.44
- LogP: 2.87
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PDSP Secondary Binding target: ADRA2C - 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. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
- Assay organism: Homo sapiens
- Target name: Alpha-2C adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL2024517
- Preferred name: CARIPRAZINE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 463.88
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.82
- LogP: 4.76
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 234.34; units nM; pChEMBL 6.63

## Query Molecule B
- Canonical SMILES: Cl.Clc1cccc(Cl)c1NC1=NCCN1
- Properties:
- ChEMBL ID: CHEMBL1705
- Preferred name: CLONIDINE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.56
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 36.42
- LogP: 2.79
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS coronavirus 3C-like protease
- Assay organism: Severe acute respiratory syndrome-related coronavirus
- Target name: Replicase polyprotein 1a
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome-related coronavirus

## Reference Molecule A
- Canonical SMILES: O=C(Oc1cncc(Cl)c1)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL225515
- Molecule type: Small molecule
- Molecular weight: 272.69
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 3.44
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 65; units nM; pChEMBL 7.19

## Query Molecule B
- Canonical SMILES: O=C(Oc1cncc(Br)c1)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL222234
- Molecule type: Small molecule
- Molecular weight: 268.07
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.33
- LogP: 2.66
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Intrinsic activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP responsive element-beta-galactosidase activity after 6 hrs by colorimetric cAMP assay
- Assay organism: Homo sapiens
- Assay cell type: SK-N-MC
- Target name: Histamine H4 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(OCCCN2CCC(N)C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL1082771
- Molecule type: Small molecule
- Molecular weight: 382.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.17
- LogP: 3.79
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 50.12; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: Cc1cc(OCCCN2CC3CCNC3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL1083098
- Molecule type: Small molecule
- Molecular weight: 408.52
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.18
- LogP: 4.05
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.9