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 COLO205 cells after 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: COLO 205
- Target name: COLO 205
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1
- Properties:
- ChEMBL ID: CHEMBL46817
- Molecule type: Small molecule
- Molecular weight: 325.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 53.94
- LogP: 4.03
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 84; units nM; pChEMBL 7.08

## Query Molecule B
- Canonical SMILES: Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL482967
- Preferred name: CYC-116
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 368.47
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 89.19
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against colistin-resistant Acinetobacter baumannii 17 assessed as reduction in bacterial growth incubated for 24 hrs by standard broth microdilution method
- Assay organism: Acinetobacter baumannii
- Target name: Acinetobacter baumannii
- Target type: ORGANISM
- Target organism: Acinetobacter baumannii

## Reference Molecule A
- Canonical SMILES: CC1CN(C(=O)CC2CCCCC2)CCN1C(=S)Nc1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL4443979
- Molecule type: Unknown
- Molecular weight: 384.55
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.37
- LogP: 3.76
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.8

## 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: CC1CN(C(=O)Cc2ccccc2)CCN1C(=S)Nc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4594024
- Molecule type: Unknown
- Molecular weight: 387.94
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: 3.81
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
- Assay organism: Homo sapiens
- Target name: Sodium channel protein type 8 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(NS(=O)(=O)c2c(F)cc(NCc3c(F)ccc(F)c3CN3CCC3)cc2F)no1
- Properties:
- ChEMBL ID: CHEMBL6065038
- Molecular weight: 484.48
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.47
- LogP: 4.16
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3120; units nM; pChEMBL 5.51; comment 1112596

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1ccon1)c1c(F)cc(NCc2c(F)cccc2CN2CCC2)cc1F
- Properties:
- ChEMBL ID: CHEMBL5924466
- Molecular weight: 452.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.47
- LogP: 3.71
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human alpha4beta2 nAChR expressed in human K177 cell membrane assessed as increase in 86-rubidium efflux incubated for 5 mins by gamma counting method
- Assay organism: Homo sapiens
- Assay cell type: K177cell line
- Target name: Neuronal acetylcholine receptor; alpha4/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(C2CC3CCC2N3)cn1
- Properties:
- ChEMBL ID: CHEMBL6623
- Preferred name: EPIBATIDINE
- Molecule type: Small molecule
- Molecular weight: 208.69
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 2.34
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: CN1CCC[C@H]1c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3
- Preferred name: NICOTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 162.24
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as potentiation of EC20 glutamate-induced calcium mobilization after 2.5 mins
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Metabotropic glutamate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)COc2ccccc2Br)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1922725
- Molecule type: Small molecule
- Molecular weight: 351.2
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 3.73
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.74

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(COc1ccccc1Br)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL1922726
- Molecule type: Small molecule
- Molecular weight: 327.12
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3.99
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against sEscherichia coli ATCC 25922 at 100 ug/disk by agar disk diffusion method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC1(C)C[C@H]2[C@@]1(O)[C@@H](O)C[C@]1(C)[C@H](O)C=C[C@]21CO
- Properties:
- ChEMBL ID: CHEMBL500485
- Preferred name: 6-HYDROXYPUNCTAPORONIN A
- Molecule type: Small molecule
- Molecular weight: 268.35
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 0.44
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.52

## 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: CC1(C)C[C@@H]2/C(CO)=C\C=C/[C@@](C)(O)C[C@H](O)[C@]21O
- Properties:
- ChEMBL ID: CHEMBL520281
- Preferred name: 6-HYDROXYPUNCTAPORONIN B
- Molecule type: Small molecule
- Molecular weight: 268.35
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 0.75
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha-1G T-type calcium channel expressed in HEK293 cells by electrophysiological method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-dependent T-type calcium channel subunit alpha-1G
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL376574
- Molecule type: Small molecule
- Molecular weight: 507.06
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.13
- LogP: 5.01
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.25

## 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 4690; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: CCN1C(N2CCCCC2)=Nc2ccccc2C1CC(=O)NCc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL217660
- Molecule type: Small molecule
- Molecular weight: 559.74
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.11
- LogP: 5.35
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to 120 mins
- Assay organism: Severe acute respiratory syndrome-related coronavirus
- Target name: Replicase polyprotein 1a
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome-related coronavirus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(C)coc2-1
- Properties:
- ChEMBL ID: CHEMBL2146517
- Preferred name: METHYL TANSHINONATE
- Molecule type: Small molecule
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.58
- LogP: 3.4
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9700; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL187266
- Preferred name: TANSHINONE IIA
- Molecule type: Small molecule
- Molecular weight: 294.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 4.25
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against MEF after 72 hrs by SRB assay
- Assay organism: Mus musculus
- Assay cell type: MEF
- Target name: MEF
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1ccccc1C(=O)Oc1ccc2ccccc2c1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL1241156
- Molecule type: Small molecule
- Molecular weight: 568.59
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 122.74
- LogP: 6.29
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1ccccc1C(=O)Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL1241831
- Molecule type: Small molecule
- Molecular weight: 464.93
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.52
- LogP: 6.35
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against ER/PR-positive HER2-negative human T47D cells assessed as cell growth inhibition incubated for 72 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1802510
- Molecule type: Small molecule
- Molecular weight: 408.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.4
- LogP: 2.01
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)cc(OC)c3)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL5432109
- Molecular weight: 448.54
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 85.38
- LogP: 3.9
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against phospholipase A2
- Assay organism: Naja mocambique
- Target name: Acidic phospholipase A2 CM-I
- Target type: SINGLE PROTEIN
- Target organism: Naja mossambica

## Reference Molecule A
- Canonical SMILES: CCCCCCCCNC(=O)Oc1cccc(OC(=O)C(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL196748
- Molecule type: Small molecule
- Molecular weight: 349.47
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 5.09
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 55000; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: CCCCCCCCNC(=O)Oc1cccc(OC(=O)Cc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL195187
- Molecule type: Small molecule
- Molecular weight: 383.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 5.28
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BTK (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N1Cc2cc(cc(F)c2Cl)O[C@@H](C)CNC(=O)c2cnn3cc1cnc23
- Properties:
- ChEMBL ID: CHEMBL4554856
- Molecule type: Unknown
- Molecular weight: 417.87
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.76
- LogP: 3.45
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.54; units nM; pChEMBL 9.27

## Query Molecule B
- Canonical SMILES: CC(C)N1Cc2cc(c(F)cc2F)OCCCNC(=O)c2cnn3ccc1nc23
- Properties:
- ChEMBL ID: CHEMBL4449648
- Molecule type: Unknown
- Molecular weight: 401.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.76
- LogP: 2.93
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 8.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antileishmanial activity against Leishmania infantum MHOM/BR/1972/LD promastigotes assessed as parasite viability up to 200 uM after 48 hrs by MTT assay
- Assay organism: Leishmania infantum
- Target name: Leishmania infantum
- Target type: ORGANISM
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCc1c(O)cc(C)oc1=O
- Properties:
- ChEMBL ID: CHEMBL4170359
- Molecule type: Small molecule
- Molecular weight: 322.49
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 5.9
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.46

## 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: Cc1cc(O)c(C(=O)Nc2ccc3c(c2)OCO3)c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL4176439
- Molecule type: Small molecule
- Molecular weight: 289.24
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98
- LogP: 1.63
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Vasopressin V2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL288441
- Preferred name: BOSUTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 530.46
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 82.88
- LogP: 5.19
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 21399.8; units nM; pChEMBL 4.67; comment Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL56367
- Preferred name: NIMESULIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 308.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.54
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.58