jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1nc(CCCn2cc(CCC3CCCCC3)nn2)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL1688972
- Molecule type: Small molecule
- Molecular weight: 287.41
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.39
- LogP: 3.15
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 36.31; units nM; pChEMBL 7.44

## Query Molecule B
- Canonical SMILES: c1c(CC2CCCCC2)nnn1CCCN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1688982
- Molecule type: Small molecule
- Molecular weight: 290.46
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.95
- LogP: 3.28
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HeLa cells assessed as cleaved caspase-9 expression at 0.5 to 1 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(Br)C(=O)Nc1ccc2c(c1)/C(=C\c1sccc1C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4062963
- Molecule type: Small molecule
- Molecular weight: 389.27
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.2
- LogP: 4.4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## 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: C=C(Br)C(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4076378
- Molecule type: Small molecule
- Molecular weight: 358.2
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 73.99
- LogP: 3.35
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferation activity against human PC9 cells assessed as reduction in cell viability incubated for 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-9
- Target name: PC-9
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1CCC(/C=N/NC(=S)Nc1ccc(CC)cc1)=C\CC[C@@]1(C)O[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL4647700
- Molecule type: Unknown
- Molecular weight: 439.58
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.25
- LogP: 4.28
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12400; units nM; pChEMBL 4.91

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1CCC(/C=N/NC(=O)Nc1ccc(OC)cc1)=C\CC[C@@]1(C)O[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL4649423
- Molecule type: Unknown
- Molecular weight: 425.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.55
- LogP: 3.56
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant infected in human MT2 cells assessed as protection against viral infection by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT2
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc2c(Cl)cc(Oc3ccccc3OCCn3ccc(=O)[nH]c3=O)cc2c1
- Properties:
- ChEMBL ID: CHEMBL3894790
- Molecule type: Small molecule
- Molecular weight: 433.85
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.11
- LogP: 4.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 890; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: COc1cc(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)c(C)c2cc(C#N)ccc12
- Properties:
- ChEMBL ID: CHEMBL3968194
- Molecule type: Small molecule
- Molecular weight: 443.46
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 106.34
- LogP: 3.75
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Trypanosoma brucei 6-phosphogluconate dehydrogenase
- Assay organism: Trypanosoma brucei
- Target name: 6-phosphogluconate dehydrogenase, decarboxylating, putative
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma brucei brucei (strain 927/4 GUTat10.1)

## Reference Molecule A
- Canonical SMILES: O=C(NO)[C@H](O)[C@H](O)COP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL116018
- Molecule type: Small molecule
- Molecular weight: 231.1
- Heavy atoms: 14
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 156.55
- LogP: -2.68
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.17

## 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 Ki; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H](COP(=O)(O)O)[C@@H](OC(C)=O)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL114269
- Molecule type: Small molecule
- Molecular weight: 315.17
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 168.69
- LogP: -1.54
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of tubulin polymerization in human HeLa cells assessed as appearance of rounded microtubule at 3 uM after 24 hrs by DAPI staining based confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Tubulin
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(-c3ccc(N/C=C\C(=O)c4ccc(OC)c(F)c4)cc3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL4289082
- Molecule type: Small molecule
- Molecular weight: 434.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 60.45
- LogP: 5.93
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.29

## 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: COc1ccc2nc(-c3ccc(N/C=C\C(=O)c4ccc(OC)c(F)c4)c(C)c3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL4284999
- Molecule type: Small molecule
- Molecular weight: 448.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 60.45
- LogP: 6.24
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to G-quadruplex DNA in human HCCC9810 cells increase in fluorescence intensity at 20 uM by confocal fluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: HCCC9810
- Target name: quadruplex DNA
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOCCOCCn1c2ccccc2c2cc(/C=C/c3cccc[n+]3C)ccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL4742038
- Molecule type: Unknown
- Molecular weight: 558.46
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.5
- LogP: 1.47
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.16

## 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: COCCOCCOCCn1c2ccccc2c2cc(/C=C/c3ccncc3)ccc21.I
- Properties:
- ChEMBL ID: CHEMBL4761998
- Molecule type: Unknown
- Molecular weight: 544.43
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.51
- LogP: 5.66
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Rtt109/Vps75 Measured in Biochemical System Using Plate Reader - 2106-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540342]
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(/C=C/C(=O)NCc2ccc(S(N)(=O)=O)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL1481413
- Molecule type: Small molecule
- Molecular weight: 320.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 102.4
- LogP: 1.57
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 10650; units nM; pChEMBL 4.97; comment active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL1382884
- Molecule type: Small molecule
- Molecular weight: 483.58
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 24.19
- LogP: 3.94
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of factor 10a (unknown origin) using Ac-QRSRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis
- Assay organism: Homo sapiens
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
- Properties:
- ChEMBL ID: CHEMBL4440685
- Molecule type: Unknown
- Molecular weight: 3578.07
- Heavy atoms: 245
- Hydrogen bond donors: 57
- Hydrogen bond acceptors: 56
- TPSA: 1593.47
- LogP: -22.29
- Rotatable bonds: 65
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 460; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCNC(=N)N
- Properties:
- ChEMBL ID: CHEMBL4577000
- Molecule type: Unknown
- Molecular weight: 631.74
- Heavy atoms: 45
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 8
- TPSA: 300.36
- LogP: -2.82
- Rotatable bonds: 21
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug distribution in wild type mouse lung at 50 mg/kg, po measured after 1 hr by UPLC-QTOFMS analysis
- Assay organism: Mus musculus
- Assay tissue: Lung
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)[C@@H]1C3
- Properties:
- ChEMBL ID: CHEMBL5633638
- Molecular weight: 468.6
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 103.53
- LogP: 3.21
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)NC(C)C)NC(=O)[C@@H]1C3
- Properties:
- ChEMBL ID: CHEMBL5631805
- Molecular weight: 454.57
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 103.53
- LogP: 2.82
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vivo inhibition of IDO1 in tumor of po dosed NSG mouse xenografted with human SKOV3 cells assessed as reduction in KYN level administered once daily for 5 days measured at 24 hrs post dose
- Assay organism: Mus musculus
- Assay tissue: Neoplasm
- Assay cell type: SK-OV-3
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL4861332
- Molecule type: Unknown
- Molecular weight: 429.9
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 5.37
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 166; units nM; pChEMBL 6.78

## Query Molecule B
- Canonical SMILES: CC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL4858888
- Molecule type: Unknown
- Molecular weight: 415.87
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 4.98
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to recombinant human GFP-tagged PKC-delta expressed in human LNCAP cells assessed as induction of protein translocation from plasma membrane to internal membrane at 10000 nM after 2 to 10 mins by confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: Protein kinase C delta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc3c(ccn3C)c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL3289012
- Molecule type: Small molecule
- Molecular weight: 413.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.76
- LogP: 4
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## 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(CCC)C(=O)OCC1(CO)C/C(=C\c2cccc3c2ccn3C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL3289011
- Molecule type: Small molecule
- Molecular weight: 413.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.76
- LogP: 4
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bacillus stearothermophilus tyrosyl tRNA synthetase
- Assay organism: Geobacillus stearothermophilus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)C(N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5266311
- Molecular weight: 509.5
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 238.03
- LogP: -2.32
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OCC(N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5290332
- Molecular weight: 496.42
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 221.32
- LogP: -0.56
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- 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: Bone morphogenetic protein receptor type-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL1287853
- Preferred name: FEDRATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 524.69
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 108.48
- LogP: 4.82
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.35

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL1231124
- Preferred name: AZD-1480
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 348.77
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.3
- LogP: 3.01
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0