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: Binding affinity for dopamine transporters in rat brain tissue.
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H]1C(c2ccc(I)cc2)C[C@H]2CCC1N2CCF
- Properties:
- ChEMBL ID: CHEMBL41966
- Molecule type: Small molecule
- Molecular weight: 417.26
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.37
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H]1C(c2ccc(F)cc2)C[C@H]2CCC1N2C
- Properties:
- ChEMBL ID: CHEMBL40560
- Molecule type: Small molecule
- Molecular weight: 277.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 2.57
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human FADU cells measured after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: FaDu
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2oc3c(OC)c(OC)cc(OCCN4CCCC4)c3c(=O)c2O)cc1
- Properties:
- ChEMBL ID: CHEMBL3946715
- Molecule type: Small molecule
- Molecular weight: 441.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 90.6
- LogP: 3.67
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.57

## 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 IC50; relation =; value 9790; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: CCN(CC)CCOc1cc(OC)c(OC)c2oc(-c3ccc(OC)cc3)c(O)c(=O)c12
- Properties:
- ChEMBL ID: CHEMBL3982027
- Molecule type: Small molecule
- Molecular weight: 443.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 90.6
- LogP: 3.91
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against drug treated Influenza A virus strain A/Netherlands/604/2009 cell lysate infected in dog MDCK cells assessed as reduction in viral replication at 500 nM and measured after 8 hr by crystal violet staining based plaque assay
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(CO)[C@H]4CC[C@]23C)C1
- Properties:
- ChEMBL ID: CHEMBL1934449
- Molecule type: Small molecule
- Molecular weight: 486.61
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 116.59
- LogP: 2.33
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.41

## 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#CCCC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)C5CC(C)=C(CO)C(=O)O5)CC[C@H]4[C@@H]3C[C@H]3O[C@]132
- Properties:
- ChEMBL ID: CHEMBL5201746
- Molecular weight: 550.69
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 102.43
- LogP: 4.32
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against chloroquine-sensitive Plasmodium falciparum HB3
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)c1
- Properties:
- ChEMBL ID: CHEMBL468935
- Molecule type: Small molecule
- Molecular weight: 362.46
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.34
- LogP: 3.18
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.9; units nM; pChEMBL 9.05

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(NC(=O)NCCCCCCC(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL227120
- Molecule type: Small molecule
- Molecular weight: 322.41
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 93.7
- LogP: 2.33
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Prodrug conversion in human RL cells assessed as increase in 3'-dATP level at 50 uM preincubated with hENT1 inhibitor, NBT1 for 5 mins followed by compound addition and further incubated for 2 hrs by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay cell type: RL
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@H](NP(=O)(OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1)C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5277528
- Preferred name: FOSDESDENOSINE SIPALABENAMIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 568.53
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.94
- LogP: 2.98
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.18

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: C[C@@H](NP(=O)(OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5273990
- Molecular weight: 618.59
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.94
- LogP: 4.14
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HCT116 cells assessed as reduction in cell viability incubated for 72 hrs in presence of 6TP by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4543719
- Molecule type: Unknown
- Molecular weight: 376.41
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 4.3
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.44

## 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: COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(OC)c1Cc1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL4563176
- Molecule type: Unknown
- Molecular weight: 404.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 4.9
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against NITD609-resistant Plasmodium falciparum Dd2 Clone3 bearing P-type ATPase4 D1247Y mutations after 72 hrs by SYBR green based fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1450
- Preferred name: ATOVAQUONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 366.84
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 5.51
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
- Properties:
- ChEMBL ID: CHEMBL416956
- Preferred name: MEFLOQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 378.32
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 4.45
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at alpha-2 adrenergic receptors of rat.
- Target name: Adrenergic receptor alpha-2
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Brc1cccc2[nH]c3c(c12)CCN=C3
- Properties:
- ChEMBL ID: CHEMBL267599
- Molecule type: Small molecule
- Molecular weight: 249.11
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.15
- LogP: 2.91
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3160; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: COc1cccc2[nH]c3c(c12)CCNC3
- Properties:
- ChEMBL ID: CHEMBL6586
- Molecule type: Small molecule
- Molecular weight: 202.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 37.05
- LogP: 1.82
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human KARPAS422 cells harboring monoallelic Y641N EZH2 mutation assessed as reduction in cell viability measured every 3 to 4 days up to 14 days by Beckman Coulter-based method
- Assay organism: Homo sapiens
- Assay cell type: KARPAS-422
- Target name: KARPAS-422
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4065484
- Molecule type: Small molecule
- Molecular weight: 369.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 102.39
- LogP: 2.4
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3414621
- Preferred name: TAZEMETOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 572.75
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.9
- LogP: 4.73
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
- Assay organism: Escherichia coli
- Target name: DNA gyrase subunit B
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(C)c(O)c(C)c4)c(=O)oc3c2)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL1275890
- Molecule type: Small molecule
- Molecular weight: 622.63
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 189.78
- LogP: 3.83
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)/C=C/c4ccccc4)c(=O)oc3c2Cl)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL1275846
- Molecule type: Small molecule
- Molecular weight: 639.06
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 169.55
- LogP: 4.56
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(COc1ccc(F)cc1F)Nc1nc(-c2ccc(Br)cc2)cs1
- Properties:
- ChEMBL ID: CHEMBL4283848
- Molecule type: Small molecule
- Molecular weight: 425.25
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.22
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 58800; units nM; pChEMBL 4.23

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc(OCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c(C(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL4284903
- Molecule type: Small molecule
- Molecular weight: 428.99
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.22
- LogP: 6.73
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at kappa opioid receptor in electrically-induced ddY mouse vas deferens assessed as effect on U50,488H-induced inhibition of electrically-stimulated contraction at 30 uM
- Assay organism: Mus musculus
- Assay tissue: Vas deferens
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL520557
- Molecule type: Small molecule
- Molecular weight: 454.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.86
- LogP: 3.99
- Rotatable bonds: 2
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 27.54; units nM; pChEMBL 7.56

## Query Molecule B
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL476540
- Molecule type: Small molecule
- Molecular weight: 440.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.86
- LogP: 3.6
- Rotatable bonds: 2
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: B1 bradykinin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)c3cncc(C(F)(F)F)c3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL201041
- Molecule type: Small molecule
- Molecular weight: 497.47
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.39
- LogP: 4.13
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL381009
- Molecule type: Small molecule
- Molecular weight: 448.44
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 3.75
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Nav1.6 alpha subunit expressed in HEK293 cells co-expressing beta1 subunit at -35 mV holding potential by PatchXpress automated voltage clamp electrophysiology technique
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium channel protein type 8 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CCC2(CC1)CC2
- Properties:
- ChEMBL ID: CHEMBL3662190
- Molecule type: Small molecule
- Molecular weight: 435.56
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 4.66
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: CC1(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CCC(F)(F)CC1
- Properties:
- ChEMBL ID: CHEMBL3662077
- Molecule type: Small molecule
- Molecular weight: 445.5
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 4.52
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bacterial MBP-fused NDM1 expressed in Escherichia coli BL21(DE3) ausing chromacef as substrate preincubated for 20 mins followed by substrate addition measured after 0.3 mins
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1cccc(-c2cc(C(=O)O)nc(C(=O)O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4068259
- Molecule type: Small molecule
- Molecular weight: 258.23
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 113.51
- LogP: 1.73
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(Nc2ccccc2)cc(C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL4091045
- Molecule type: Small molecule
- Molecular weight: 258.23
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 99.52
- LogP: 2.22
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.47