jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Influenza A virus (A/WSN/1933(H1N1)) nucleoprotein infected in MDCK cells assessed as inhibition of ribonucleoprotein nuclear export at 3 uM dosed 6 hrs post infection by immunofluorescence assay
- Assay organism: Influenza A virus (A/WSN/1933(H1N1))
- Assay cell type: MDCK
- Target name: Nucleoprotein
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus (strain A/Wilson-Smith/1933 H1N1)

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccccc1F)OCC3(C)C
- Properties:
- ChEMBL ID: CHEMBL3616822
- Molecule type: Small molecule
- Molecular weight: 433.48
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 58.16
- LogP: 3.7
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.48

## 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: Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3616839
- Molecule type: Small molecule
- Molecular weight: 426.86
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 92.72
- LogP: 4.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP-13 (unknown origin) using 5-FAM/QXLTM peptide as substrate by FRET assay
- Assay organism: Homo sapiens
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCCOc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccc(F)cc2)C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5268707
- Molecular weight: 504.51
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.01
- LogP: 4.44
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL5560809
- Molecular weight: 370.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c(-c2cccs2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4100715
- Molecule type: Small molecule
- Molecular weight: 369.43
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.84
- LogP: 3.36
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.53

## 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
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: N#Cc1c(-c2ccccc2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4067706
- Molecule type: Small molecule
- Molecular weight: 363.4
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 106.84
- LogP: 3.3
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity was determined as inhibition of plaque formation against Rift Valley fever in monolayer culture of Vero cells
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=O)n(COC(CO)C(O)CF)cc1I
- Properties:
- ChEMBL ID: CHEMBL162648
- Molecule type: Small molecule
- Molecular weight: 374.11
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -1.19
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.54

## 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: NC(=O)c1ncn(COC(CO)C(O)CF)n1
- Properties:
- ChEMBL ID: CHEMBL161434
- Molecule type: Small molecule
- Molecular weight: 248.21
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 123.49
- LogP: -1.96
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity in DSS induced C57BL/6 mouse model of colitis assessed as decrease in colon MPO level at 25 mg/kg, IG administered twice daily for 2 weeks by microplate reader assay
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCN(Cc2cccnc2)CC1)c1cnc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL5567266
- Molecular weight: 346.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 3.02
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.79

## 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: O=C(c1ccco1)N1CCN(C2CCN(c3ccccc3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5564911
- Molecular weight: 339.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.93
- LogP: 2.71
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory concentration against Leishmania amazonensis promastigotes
- Assay organism: Leishmania amazonensis
- Target name: Leishmania amazonensis
- Target type: ORGANISM
- Target organism: Leishmania amazonensis

## Reference Molecule A
- Canonical SMILES: CCC(=O)N1CCCCC1C(C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3138270
- Molecule type: Unknown
- Molecular weight: 573.98
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 8.58
- Rotatable bonds: 5
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10280; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: CC(O)(c1ccncc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3138416
- Molecule type: Small molecule
- Molecular weight: 397.6
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.35
- LogP: 5.31
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
- Assay organism: Homo sapiens
- Target name: P2Y purinoceptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3ccc(F)cc3)c21
- Properties:
- ChEMBL ID: CHEMBL3314298
- Molecule type: Small molecule
- Molecular weight: 551.54
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.83
- LogP: 8.17
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.33; units nM; pChEMBL 9.48

## Query Molecule B
- Canonical SMILES: CC(C)(C)CN1CCCC1c1ccc(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(-c4ccc(F)cc4)ccc(O)c32)cc1
- Properties:
- ChEMBL ID: CHEMBL3314308
- Molecule type: Small molecule
- Molecular weight: 606.79
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 67.84
- LogP: 9.45
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 10.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at N-terminal NLuc tagged human A3 adenosine receptor
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc3)nc2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL5081913
- Molecule type: Unknown
- Molecular weight: 959.89
- Heavy atoms: 69
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 186.38
- LogP: 6.19
- Rotatable bonds: 22
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 30.9; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCNC(=O)CCCCNC(=O)CCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc3)nc2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL5092175
- Molecule type: Unknown
- Molecular weight: 1130.1
- Heavy atoms: 81
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 244.58
- LogP: 5.99
- Rotatable bonds: 30
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 8.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CP55940 from rat CB2 receptor expressed in CHO-K1 cells by liquid scintillation spectrophotometry
- Assay organism: Rattus norvegicus
- Assay cell type: CHO-K1
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1(Cc2ccccc2)COc2cc(C(=O)N3CCCCC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL495528
- Molecule type: Small molecule
- Molecular weight: 335.45
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 4.21
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 238; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: Cn1c(C2(C)CC2)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCC(C)(C)O)n1C[C@H]1CCCO1
- Properties:
- ChEMBL ID: CHEMBL3234698
- Molecule type: Small molecule
- Molecular weight: 495.54
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.98
- LogP: 3.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 8.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Post-emergence herbicidal activity against Xanthium strumarium (cocklebur) assessed as mortality at 6.3 g a.i/10 a applied 11 days after germination as foliar spray
- Assay organism: Xanthium strumarium
- Target name: Xanthium strumarium
- Target type: ORGANISM
- Target organism: Xanthium strumarium

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)nc(Sc2cccc(OC(C)C)c2C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL2289325
- Molecule type: Small molecule
- Molecular weight: 350.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.77
- LogP: 3.13
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.76

## 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: CCCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2289324
- Molecule type: Small molecule
- Molecular weight: 350.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.77
- LogP: 3.13
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against estrogen receptor dependent human MCF7 cells after 72 hrs 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: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL83
- Preferred name: TAMOXIFEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 371.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 6
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4120; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: Oc1cccc(C2=C(c3ccc(OCCN4CCCC4)cc3)c3ccc(F)cc3OCC2)c1
- Properties:
- ChEMBL ID: CHEMBL471627
- Molecule type: Small molecule
- Molecular weight: 445.53
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 5.75
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 6.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Using the XTT assay for cell viability, inhibitory concentration to protect human lymphoblastoid CEM-SS cells from the cytopathic effects of HIV-1 (RF strain) was determined
- Assay organism: Homo sapiens
- Assay cell type: CEM-SS
- Target name: CEM-SS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL267447
- Preferred name: CALANOLIDE A
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 370.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.9
- LogP: 4.38
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7300; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)CC4)O[C@@H](C)[C@H](C)[C@@H]3N
- Properties:
- ChEMBL ID: CHEMBL448418
- Molecule type: Small molecule
- Molecular weight: 371.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 74.69
- LogP: 4.27
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: [35S]GTPγS Functional Assay: Functional [35S]GTPγS binding assays were conducted as follows. κ opioid receptor membrane solution was prepared by sequentially adding final concentrations of 0.03 μg/μl κ membrane protein (in-house), 10 μg/mL saponin, 3 μM GDP and 0.2 nM [35S]GTPγS to binding buffer (100 mM NaCl, 10 mM MgCl2, 20 mM HEPES, pH 7.4) on ice. The prepared membrane solution (190 μl/well) was transferred to 96-shallow well polypropylene plates containing 10 μl of 20× concentrated stock solutions of agonist prepared in DMSO. Plates were incubated for 30 min at a temperature of about 25° C. with shaking. Reactions were terminated by rapid filtration onto 96-well Unifilter GF/B filter plates (Perkin Elmer, Shelton, Conn.) using a 96-well tissue harvester (Packard) and followed by three filtration washes with 200 μl ice-cold binding buffer (10 mM NaH2PO4, 10 mM Na2HPO4, pH 7.4). Filter plates were subsequently dried at 50° C. for 2-3 hours.
- Assay organism: Homo sapiens
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)[C@]2(CC[C@@]34Cc5ccc(O)cc5[C@@]3(CCN(CC3CC3)C4)C2)N1
- Properties:
- ChEMBL ID: CHEMBL3981333
- Molecule type: Small molecule
- Molecular weight: 381.48
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81.67
- LogP: 2.05
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.69

## 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 EC50; relation =; value 318.8; units nM; pChEMBL 6.5; comment 399266

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)[C@@]2(CC[C@@]34Cc5ccc(O)cc5[C@@]3(CCN(CC3CC3)C4)C2)N1
- Properties:
- ChEMBL ID: CHEMBL3916263
- Molecule type: Small molecule
- Molecular weight: 381.48
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81.67
- LogP: 2.05
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against vincristine resistant human KB/VJ300 cells
- Assay organism: Homo sapiens
- Assay cell type: KB/VJ300
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=C2Nc3cc(OC)c(O)cc3[C@@]23CCN2CC[C@@H]4OCC[C@]4(C1)[C@H]23
- Properties:
- ChEMBL ID: CHEMBL524840
- Preferred name: JERANTININE F
- Molecule type: Small molecule
- Molecular weight: 398.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 80.26
- LogP: 2.15
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.58

## 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 12300; units nM; pChEMBL 4.91

## Query Molecule B
- Canonical SMILES: CC[C@]12C=CC(=O)N3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(OC)c(O)cc14)[C@@H]32
- Properties:
- ChEMBL ID: CHEMBL524639
- Preferred name: JERANTININE C
- Molecule type: Small molecule
- Molecular weight: 396.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.1
- LogP: 2.46
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.81