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: Cytotoxicity against human PC-3 cells treated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc2c(Nc3ccc(CN4CCOCC4)c(-c4ccccc4)c3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL3594545
- Molecule type: Small molecule
- Molecular weight: 429.95
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.39
- LogP: 6.13
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11660; units nM; pChEMBL 4.93

## Query Molecule B
- Canonical SMILES: Clc1ccc2c(Nc3ccc(CN4CCOCC4)cc3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL4174576
- Molecule type: Small molecule
- Molecular weight: 353.85
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.39
- LogP: 4.46
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ligand KI Assay: The labeled ligand specifically binds BRD4-1 and BRD4-2 and can be displaced by a small molecule inhibitor that shares a similar or overlapping binding site. BRD4-I and BRD4-2 were expressed and purified from Escherichia coli as N-terminal His6, tagged proteins. A Eu-cryptate labeled anti-His antibody (Perkin Elmer) was used to specifically bind BRD4. Binding of BRD4 to the labeled probe/ligand resulted in an increase in FRET signal whereas displacement of this labeled ligand from BRD4 with a small molecule inhibitor resulted in a decrease in FRET signal. Assays were performed in 50 mM Hepes (pH 7.5), 150 mM NaCl, 0.1 mg/ml BSA, 0.01% (v/v) Brij, 0.5% (v/v) DMSO and 10 nM labeled ligand at the following concentrations for each BRD4 isoform: 2 nM BRD4-1 and 0.5 nM BRD4-2. After an assay reaction time of 60 minutes at 25° C., binding was measured with 2 nM Eu-cryptate labeled anti-His antibody. TR-FRET signal was detected on an Envision plate reader (Ex: 320 nm; Em: 615/665 nm; 100 us delay and 200 us read window). Data were normalized based on a positive (2 uM I-BET) and negative (DMSO) controls and IC50 values were calculated from the fit of the dose-response curves to a four-parameter equation. All IC50 values represent geometric mean values of a minimum of four determinations. The IC50 values were converted to Ki values (dissociation constant for BRD4-inhibitor complex) using the Cheng and Prusoff equation for a competitive inhibitor mode of action.
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1-c1cc(C(O)(c2cccnn2)C2CCCO2)c2nc(C3CC3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL3921106
- Molecule type: Small molecule
- Molecular weight: 431.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.95
- LogP: 3.92
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7; comment 435000

## Query Molecule B
- Canonical SMILES: Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2nc(C3CC3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL3982690
- Preferred name: ALOBRESIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 437.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.72
- LogP: 4.79
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at NOD2 in human PBMC assessed as induction of TNFalpha production at 1 uM incubated for 18 hrs
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: Nucleotide-binding oligomerization domain-containing protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5179826
- Molecular weight: 492.48
- Heavy atoms: 34
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 246.84
- LogP: -4.33
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.13

## 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: CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(OC(=O)CC23CC4CC(CC(C4)C2)C3)c(OC)c1)C(C)C)C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL5180843
- Molecular weight: 711.85
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 175.43
- LogP: 3.87
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of DNA intercalation (unknown origin) after 24 hrs by methyl green dye displacement assay
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1.Cl.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3734796
- Molecule type: Small molecule
- Molecular weight: 561.95
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.07
- LogP: 6.19
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12110; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: Cc1c2c3cc(NC(=O)CNC(=N)N)ccc3nc-2n(C)c2ccccc12.Cl.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3735733
- Molecule type: Small molecule
- Molecular weight: 469.8
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 108.82
- LogP: 3.83
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of Epac2 using fluorescent nucleotide analog 8-NBD-cAMP by fluorescence analysis
- Target name: Rap guanine nucleotide exchange factor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL2030608
- Molecule type: Small molecule
- Molecular weight: 353.49
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.54
- LogP: 4.6
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.64

## 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 15700; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: Cc1ccc(C)c(CSc2nc(C3CCCC3)c(C#N)c(=O)[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL2030613
- Molecule type: Small molecule
- Molecular weight: 339.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.54
- LogP: 4.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Influenza virus up to 10 uM
- Assay organism: unidentified influenza virus
- Target name: unidentified influenza virus
- Target type: ORGANISM
- Target organism: unidentified influenza virus

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(Br)(Br)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4212761
- Molecule type: Small molecule
- Molecular weight: 654.25
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 164.23
- LogP: 2.7
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.2

## 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: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(Br)Br)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL4209992
- Molecule type: Small molecule
- Molecular weight: 385.01
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -0.44
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity at 10 uM by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Oxysterols receptor LXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2C(=O)N1c1ccc(/C=C/c2ccc(O)c(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL575439
- Molecule type: Small molecule
- Molecular weight: 357.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.84
- LogP: 4.07
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2C(=O)N1c1ccc(CCc2ccc(O)c(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL574086
- Molecule type: Small molecule
- Molecular weight: 359.38
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.84
- LogP: 3.68
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse xenografted with human MDA-MB-231 cells assessed as change in lung morphology at 12.5 mg/kg, ip administered every 2 days in presence of 50 mg/kg JQ1
- Assay organism: Mus musculus
- Assay tissue: Lung
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5566756
- Molecular weight: 3337.97
- Heavy atoms: 235
- Hydrogen bond donors: 59
- Hydrogen bond acceptors: 46
- TPSA: 1546.67
- LogP: -15.74
- Rotatable bonds: 120
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## 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: N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5566871
- Molecular weight: 2651.12
- Heavy atoms: 186
- Hydrogen bond donors: 52
- Hydrogen bond acceptors: 38
- TPSA: 1340.4
- LogP: -16.38
- Rotatable bonds: 99
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: CD44 antigen
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(CN2CCc3c(N)cccc3C2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5629925
- Molecular weight: 328.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.95
- LogP: 2.85
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.86

## 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: COc1cc(CN2CCc3c(Br)cccc3C2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5624689
- Molecular weight: 392.29
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 30.93
- LogP: 4.03
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 72 hrs by MTS 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: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL269277
- Preferred name: BETULINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL481264
- Molecule type: Small molecule
- Molecular weight: 465.72
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.09
- LogP: 6.96
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Hydrolytic stability of the compound at 10 uM at pH 8 at 65 degC after 18 hrs in presence of 2-methoxyethanol
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC(C)c1nnc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)o1
- Properties:
- ChEMBL ID: CHEMBL3217767
- Molecule type: Small molecule
- Molecular weight: 420.48
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 117.09
- LogP: 2.54
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.59

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CC(C)c1noc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)n1
- Properties:
- ChEMBL ID: CHEMBL2087084
- Molecule type: Small molecule
- Molecular weight: 420.48
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 117.09
- LogP: 2.54
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis EthR by SPR assay
- Assay organism: Mycobacterium tuberculosis
- Target name: HTH-type transcriptional regulator EthR
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: O=C(CCC1CCCC1)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL4069377
- Molecule type: Small molecule
- Molecular weight: 195.31
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 2.58
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 3.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 280000; units nM; pChEMBL 3.55

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(N2CCC(CCC(=O)N3CCCC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5624869
- Molecular weight: 311.43
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.34
- LogP: 3.18
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells measured 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: COc1ccc(Nc2cc(C(F)(F)F)nc(Nc3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4874584
- Molecule type: Unknown
- Molecular weight: 599.51
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 114.47
- LogP: 6.69
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2cc(C(F)(F)F)nc(Nc3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4850358
- Molecule type: Unknown
- Molecular weight: 583.51
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.24
- LogP: 6.81
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His6-tagged human c-Met V1220I mutant expressed in Sf9 cells pre-incubated with enzyme for 30 mins prior to addition of ATP using (Glu4Tyr) or Met2 peptide substrate by coupled enzymatic assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL2001019
- Preferred name: PF-04217903
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 372.39
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.43
- LogP: 1.67
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 39; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4F)c3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5722969
- Molecular weight: 360.36
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 87.2
- LogP: 2.36
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.44