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: cytomteric bead array (CBA) assay: The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a â¿¿20° C. freezer prior to use. The cells were collected at the end of treatment with testing compounds. One volume of the pre-warmed Fix Buffer I was mixed with one volume of cell suspension. If the volume of the cell suspension is greater than 100 uL, the cells were spun and resuspended in 100 uL medium or PBS. The buffer and the cell suspension were mixed well and incubated in a 37° C. water bath for 10 min. The cells were spun down at 250Ã¿g for 10 min and the supernatant was aspirated. The cells were washed once with BD Stain Buffer. The pellet was spun and the supernatant was removed. The cells were vortexed to be loosened, and permeabilized by slowly adding cold Perm Buffer III while vortexing or mixing. Subsequently, the cells were incubated on ice for 30 min. The cells were then spun down and washed twice with Stain Buffer. The supernatant was spun and aspirated. The cells were resuspended in a small volume of Stain buffer (50 or 100 uL containing from 200,000 to 1 million cells). Anti-IKFZ3 antibody was added to the cell suspension at 1:1000 dilution and incubated for 45 min at 4° C. The cells were then spun down and washed once with stain buffer. Secondary antibody was added to the cells at 1:5000 dilution and incubated at room temperature for 20 min in the dark. The cells were washed once with stain buffer prior to analysis by FACS.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL848
- Preferred name: LENALIDOMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 259.26
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.5
- LogP: 0.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72; comment 456679

## Query Molecule B
- Canonical SMILES: Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL43452
- Preferred name: POMALIDOMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 273.25
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.57
- LogP: -0.33
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells by SRB method
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=C(C)CC(=O)O[C@H]1C=COC=C2C[C@@]34SSSS[C@]5(CC6=COC=C[C@H](O)[C@H]6N5C3=O)C(=O)N4[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL5430372
- Molecular weight: 594.76
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 105.61
- LogP: 4.16
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccccc1)O[C@H]1C=COC=C2C[C@@]34SSSS[C@]5(CC6=COC=C[C@H](O)[C@H]6N5C3=O)C(=O)N4[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL5433362
- Molecular weight: 602.74
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 105.61
- LogP: 3.66
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
- Assay organism: Cricetulus griseus
- Target name: DNA damage-inducible transcript 3 protein
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)[nH]c(=O)c2c1nc([N+](=O)[O-])n2Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1419822
- Molecule type: Small molecule
- Molecular weight: 301.26
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 115.82
- LogP: 0.38
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4640; units nM; pChEMBL 5.33; comment Active

## Query Molecule B
- Canonical SMILES: CCCC(=O)NC(N=C(S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL1566334
- Molecule type: Small molecule
- Molecular weight: 472.83
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.21
- LogP: 6.41
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NDM1 (unknown origin) using nitrocefin as substrate incubated for 10 mins by UV spectra analysis
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N[C@@H](CN[C@@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4059535
- Molecule type: Small molecule
- Molecular weight: 307.26
- Heavy atoms: 21
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 199.28
- LogP: -3.04
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9300; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: N[C@@H](CN[C@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4074683
- Molecule type: Small molecule
- Molecular weight: 307.26
- Heavy atoms: 21
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 199.28
- LogP: -3.04
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HTB-54 cells incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HTB-54
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)C[Se]C(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL5278459
- Molecular weight: 365.29
- Heavy atoms: 22
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 2.77
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20200; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CC(C(=O)[Se]CCC#N)c1cccc(C(=O)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL5289182
- Molecular weight: 370.31
- Heavy atoms: 23
- Hydrogen bond acceptors: 3
- TPSA: 57.93
- LogP: 3.58
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Aqueous solubility of the compound
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4853762
- Molecule type: Unknown
- Molecular weight: 788.61
- Heavy atoms: 55
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 295.22
- LogP: 0.67
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.1

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Soluble

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4860181
- Molecule type: Unknown
- Molecular weight: 788.61
- Heavy atoms: 55
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 295.22
- LogP: 0.67
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human HT-29 cells after 72 hrs by MTT 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: C/C=C1/CN2CC[C@@]34c5c(ccc6c5O[C@@H]5OC[C@@H]7[C@@H](C[C@H]8c9c(c%10ccccc%10n9C)C[C@@H]7N8C)[C@@H]5[C@@H]6C)N(C)[C@H]3[C@@H]2C[C@H]1C4C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL4161622
- Molecule type: Small molecule
- Molecular weight: 674.89
- Heavy atoms: 50
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 59.41
- LogP: 5.78
- Rotatable bonds: 1
- Ring count: 11
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: C/C=C1/CN2CC[C@@]34c5cc([C@@H](C)[C@H]6[C@@H]7C[C@H]8c9c(c%10ccccc%10n9C)C[C@@H]([C@@H]7CO[C@@H]6O)N8C)c(OC)cc5N(C)[C@H]3[C@@H]2C[C@H]1C4C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL4169538
- Molecule type: Small molecule
- Molecular weight: 706.93
- Heavy atoms: 52
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 79.64
- LogP: 5.39
- Rotatable bonds: 4
- Ring count: 10
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MAOA by spectrophotometrically
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccc(C2CNC(=O)CS2)cc1
- Properties:
- ChEMBL ID: CHEMBL596955
- Molecule type: Small molecule
- Molecular weight: 251.35
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 2.38
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 40000; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: CCOc1ccc(C2CNC(=O)CS2)cc1
- Properties:
- ChEMBL ID: CHEMBL597769
- Molecule type: Small molecule
- Molecular weight: 237.32
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 1.99
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Insecticidal activity against Phytophthora capsici assessed as inhibition of zoospore germination at 500 to 1000 ug/ml after 4 days with 16 hr photoperiod
- Assay organism: Phytophthora capsici
- Target name: Phytophthora capsici
- Target type: ORGANISM
- Target organism: Phytophthora capsici

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL424
- Preferred name: SALICYLIC ACID
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 138.12
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 1.09
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## 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)c1cc(Cl)nc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2447891
- Preferred name: 2,6-DICHLOROISONICOTINIC ACID
- Molecule type: Small molecule
- Molecular weight: 192
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 2.09
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antineoplastic activity against human MCF7 cells measured after 36 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN)CCC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL70488
- Molecule type: Small molecule
- Molecular weight: 285.47
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 4.78
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.83

## 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 19450; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN)CCC[C@]21C.O=C(O)c1nc[nH]c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4539304
- Molecule type: Unknown
- Molecular weight: 441.57
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 129.3
- LogP: 4.59
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(-c2ccccc2)oc2c(ccc3ccoc32)c1=O
- Properties:
- ChEMBL ID: CHEMBL4282750
- Molecule type: Small molecule
- Molecular weight: 292.29
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.58
- LogP: 4.21
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: COc1c2occc2c(OC)c2c(=O)cc(C)oc12
- Properties:
- ChEMBL ID: CHEMBL44746
- Preferred name: KHELLIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 260.24
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.81
- LogP: 2.86
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Peroxisomal acyl-coenzyme A oxidase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
- Properties:
- ChEMBL ID: CHEMBL1738797
- Preferred name: ALECTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 482.63
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.36
- LogP: 4.77
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 271; units nM; pChEMBL 6.57; comment Uncertain

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
- Properties:
- ChEMBL ID: CHEMBL1908391
- Preferred name: MASITINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 498.66
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 73.39
- LogP: 5.26
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human plasminogen activator inhibitor-1
- Assay organism: Homo sapiens
- Target name: Plasminogen activator inhibitor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(Cn2cc(C(=O)C(=O)O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL117713
- Molecule type: Small molecule
- Molecular weight: 495.5
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 6.82
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: O=C(O)C(=O)c1cn(Cc2ccccc2)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc12
- Properties:
- ChEMBL ID: CHEMBL117099
- Molecule type: Small molecule
- Molecular weight: 439.39
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 5.52
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The inhibition constant against human Coagulation factor X
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)N1CCc2ccc(OC(C(=O)O)c3ccc(OC4CCOCC4)cc3)cc2C1
- Properties:
- ChEMBL ID: CHEMBL147707
- Molecule type: Small molecule
- Molecular weight: 425.49
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 118.1
- LogP: 2.7
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(=N)CC)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL147631
- Molecule type: Small molecule
- Molecular weight: 507.64
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 124.96
- LogP: 3.85
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.52