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: Kinase-Glo Assay: These assays are set up in duplicate 50 ul volumes in white, flat bottom 96 well plates. Inhibitors are added to the solution of 1× kinase buffer, 10 uM ATP, 100 uM Pim-1-specific substrate, 50 ng of active Pim-1 enzyme, and water in serial dilutions ranging from micromolar to nanomolar concentrations. This solution is incubated at 30 degrees Celsius at 360 rpm for two hours. Following the incubation, 50 ul of Kinase-Glo reagent is added to each well, including all positive and negative control wells, and incubated at room temperature for 15 minutes. The plate is then read by the Luminoskan Ascent instrument and the results displayed with the Ascent Software version 2.6.
- Target name: Serine/threonine-protein kinase pim-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)N[C@H]1CC[C@H](Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3918006
- Molecule type: Small molecule
- Molecular weight: 419.94
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.39
- LogP: 3.32
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52; units nM; pChEMBL 7.28; comment 422633

## Query Molecule B
- Canonical SMILES: N[C@H]1CC[C@H](Nc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3973281
- Molecule type: Small molecule
- Molecular weight: 391.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.47
- LogP: 3.98
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]SS-14 from mouse SSTR3 expressed in CHO cells by TopCount analyzer
- Assay organism: Mus musculus
- Assay cell type: CHO
- Target name: Somatostatin receptor type 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cccc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)n1
- Properties:
- ChEMBL ID: CHEMBL3323072
- Molecule type: Small molecule
- Molecular weight: 561.62
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.51
- LogP: 5.18
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.41; units nM; pChEMBL 9.39

## Query Molecule B
- Canonical SMILES: Cn1cc([C@@]2(c3cccc(C(=O)O)n3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
- Properties:
- ChEMBL ID: CHEMBL3323080
- Molecule type: Small molecule
- Molecular weight: 533.57
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 124.51
- LogP: 4.7
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 8.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human TMD8 cells harboring BTK C481S mutant assessed as inhibition of cell proliferation measured after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: TMD8
- Target name: TMD8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCNC(=O)N[C@H]4CC[C@@H](Nc5ncnc6[nH]cc(C(=O)c7ccc(Oc8ccccc8)cc7Cl)c56)CC4)c3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5087717
- Molecule type: Unknown
- Molecular weight: 980.48
- Heavy atoms: 70
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 253.53
- LogP: 5.24
- Rotatable bonds: 24
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290.1; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: O=C(CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12)NCCOCCOCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL5085368
- Molecule type: Unknown
- Molecular weight: 941.39
- Heavy atoms: 67
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 250.73
- LogP: 3.76
- Rotatable bonds: 27
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at rat histamine H3 receptor assessed as reduction in dopamine level in rat cortex at 3 mg/kg, sc administered for 5 consecutive days measured at 24 hrs post last dose by RIA or ELISA method
- Assay organism: Rattus norvegicus
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N=C(N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4539444
- Molecule type: Unknown
- Molecular weight: 479.71
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.82
- LogP: 4.81
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.21

## 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: N=C(N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL4560123
- Molecule type: Unknown
- Molecular weight: 524.71
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 111.96
- LogP: 4.72
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BCRP (unknown origin) expressed in MDCK2 cells assessed as pheophorbide A accumulation preincubated for 20 mins measured after 120 mins by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MDCK-II
- Target name: Broad substrate specificity ATP-binding cassette transporter ABCG2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c2n(c3c(NCc4ccccc4)ncnc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL3805611
- Molecule type: Small molecule
- Molecular weight: 303.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.53
- LogP: 3.25
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.81

## 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 15800; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ncnc3c(C#N)c4n(c23)CCCC4)CC1
- Properties:
- ChEMBL ID: CHEMBL3806168
- Molecule type: Small molecule
- Molecular weight: 296.38
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.98
- LogP: 1.39
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of pyroptosis in human OCI-AML2 cells assessed as GSDMD cleavage at 20 uM incubated for 24 hrs by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: OCI-AML2
- Target name: OCI-AML2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL5410658
- Molecular weight: 385.51
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 121.96
- LogP: 0.42
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.49

## 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: COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL5437413
- Molecular weight: 272.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.86
- LogP: -0.12
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U937 cells after 72 hrs by WST-8 reagent based MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Nc3ccc4sc(C(=O)Nc5c(C)cccc5Cl)cc4c3)ncnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1939655
- Molecule type: Small molecule
- Molecular weight: 618.16
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 97.84
- LogP: 6.91
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9090; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: Cc1nc(Nc2ccc3sc(C(=O)Nc4c(C)cccc4Cl)cc3c2)cc(N2CCN(C)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL1939663
- Molecule type: Small molecule
- Molecular weight: 507.06
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 73.39
- LogP: 5.71
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM
- Assay organism: Rattus norvegicus
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL303993
- Molecule type: Small molecule
- Molecular weight: 273.76
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.62
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1850; units nM; pChEMBL 5.73

## Query Molecule B
- Canonical SMILES: CN1Cc2cc(Cl)c(O)cc2C(c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL299056
- Molecule type: Small molecule
- Molecular weight: 273.76
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.62
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HuH7 cells
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Huh-7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4071544
- Molecule type: Small molecule
- Molecular weight: 562.5
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 183.32
- LogP: 2.26
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.24

## 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: CCOC(=O)[C@H](C)N[P@@](=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4085648
- Molecule type: Small molecule
- Molecular weight: 484.41
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 214.55
- LogP: -0.8
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiarrhythmic activity in Swiss albino mouse assessed as protection against chloroform-induced ventricular fibrillation at 100 mg/kg, sc administered 20 mins prior to challenge
- Assay organism: Mus musculus
- Assay tissue: Heart
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1407
- Preferred name: LAUDANOSINE
- Molecule type: Small molecule
- Molecular weight: 357.45
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.16
- LogP: 3.49
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.79

## 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: CCN(CC)CC(=O)Nc1cc(OC)c(OC)cc1C.Cl
- Properties:
- ChEMBL ID: CHEMBL3247161
- Molecule type: Small molecule
- Molecular weight: 316.83
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.8
- LogP: 2.71
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human OVCAR8 cells at 10 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-8
- Target name: OVCAR-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C\c2cccn2C(=O)c2ccc(Cl)cc2)c2ccccc2N1c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4207683
- Molecule type: Small molecule
- Molecular weight: 493.78
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 42.31
- LogP: 7.36
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.28

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)n2cccc2/C=C2\C(=O)N(c3c(Cl)cccc3Cl)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4208091
- Molecule type: Small molecule
- Molecular weight: 509.41
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 59.38
- LogP: 6.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SGLT2 expressed in CHOK cells assessed as [14-C]AMG uptake preincubated for 10 mins followed by [14-C]AMG addition measured after 120 mins by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHOK
- Target name: Sodium/glucose cotransporter 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2430319
- Molecule type: Small molecule
- Molecular weight: 397.47
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 95.08
- LogP: 1.77
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.1; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CCc1ccc(Cc2ccccc2N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL2430315
- Molecule type: Small molecule
- Molecular weight: 373.45
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 102.18
- LogP: 1.05
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 8.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against African green monkey Vero cells after 72 hrs by MTT assay
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Nc2ccnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3884848
- Molecule type: Small molecule
- Molecular weight: 388.52
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 56.32
- LogP: 4.33
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2ncc(C#N)c(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)n2)ccc1N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL3885292
- Molecule type: Small molecule
- Molecular weight: 534.69
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 126.28
- LogP: 3.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BAF3 cells harboring CD74-ROS1 G2032R mutant after 72 hrs by SRB or CCK8 assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
- Properties:
- ChEMBL ID: CHEMBL3286830
- Preferred name: LORLATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 406.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 110.06
- LogP: 2.8
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 262; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)CNC(=O)c2cc(C(C)C)c(O)cc2O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL4168868
- Molecule type: Small molecule
- Molecular weight: 683.19
- Heavy atoms: 47
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 191.87
- LogP: 5.71
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: 5-hydroxytryptamine receptor 2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
- Properties:
- ChEMBL ID: CHEMBL2323579
- Molecule type: Small molecule
- Molecular weight: 439.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.82
- LogP: 2.65
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.75

## 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
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCN(CCCCNC(=O)c1ccc2ccccc2c1)C[C@H]1C[C@@H]1c1cccc(Cl)c1Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4580817
- Molecule type: Unknown
- Molecular weight: 519.94
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 7.59
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0