lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3c(=O)n2CCc2ccncc2)cc1
InChIKey: LYGGSNRQNCFMMA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.46, ALogP 3.77, HBA 5, HBD 0, PSA 51.02, QED 0.54
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: SODILGGAOBCWFX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 408.33, ALogP 3.55, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): O=C(N/N=C/c1ccc(OCCNCCc2ccc(Br)cc2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: KYTDHUVNLKVTCA-KCSSXMTESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 566.88, ALogP 5.94, HBA 5, HBD 3, PSA 82.95, QED 0.13
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3c(Cl)cccc3c1=O)CC2
InChIKey: WZJWHWWXGMIEGQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 519.05, ALogP 4.86, HBA 7, HBD 0, PSA 59.83, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccccc3)nc3ccccc3c1=O)CC2
InChIKey: YNBCNARTMALJEM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.53, ALogP 4.14, HBA 6, HBD 0, PSA 56.59, QED 0.45
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(F)c1)CC(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: ZWHGWUJFPYMQHK-QTQRRKOQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 623.77, ALogP 6.76, HBA 4, HBD 4, PSA 107.53, QED 0.1
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N1CCc2ccccc2C1Cc1ccccc1
InChIKey: NTZADQLZHFEYOG-KTKRTIGZSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity was evaluated in rat liver microsomes using Acyl coenzyme A:cholesterol acyltransferase microsomal assay.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 487.77, ALogP 9.39, HBA 1, HBD 0, PSA 20.31, QED 0.16
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccnc2ccccc12
InChIKey: QCJZXZBQQQGNOA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 457.41, ALogP 4.87, HBA 4, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1.O=C(O)C(F)(F)F
InChIKey: ORRXZQWFHNJPPJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 474.55, ALogP 3.03, HBA 6, HBD 4, PSA 156.95, QED 0.25
Compound (SMILES): N=C(N)c1cccc(-n2nccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: VDUORXJJOBCQHW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 460.52, ALogP 2.72, HBA 6, HBD 4, PSA 156.95, QED 0.26
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1c[nH]c2ccccc12
InChIKey: SUMKBFVXRDCDIJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: WIYPXJWKJSYBKF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccc(NC(=O)C2CCCC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: ZXZKLMNZJAUNLG-VULFUBBASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 435.91, ALogP 5.09, HBA 4, HBD 3, PSA 90.79, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccc2c(ccn2Cc2ccc(OC(F)(F)F)cc2)c1)c1ccc(O)c(Cl)c1
InChIKey: SEOUCVXDVSSFGI-VFLNYLIXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 487.87, ALogP 5.71, HBA 5, HBD 2, PSA 75.85, QED 0.27
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(Cl)c3Cl)cccn2c1Br
InChIKey: PHMQCZOEFXMLRH-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 420.52, ALogP 5.94, HBA 3, HBD 0, PSA 26.53, QED 0.49
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3c(=O)n2CC2CCCCC2)cc1
InChIKey: SULCAFYSBWZKFE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.49, ALogP 4.71, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1[nH]nc2ccccc12
InChIKey: UXCGLFHPAUUQAA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 446.38, ALogP 4.2, HBA 4, HBD 2, PSA 64.26, QED 0.53
Compound (SMILES): CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCN
InChIKey: QVOGBBWMRBXMPM-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-40 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N1Cc2cc(OC)c(OC)cc2CC1c1ccccc1
InChIKey: QPZPLNRBZHUPTP-QXMHVHEDSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity was evaluated in rat liver microsomes using Acyl coenzyme A:cholesterol acyltransferase microsomal assay.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 533.8, ALogP 9.37, HBA 3, HBD 0, PSA 38.77, QED 0.14
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ccccc2c1
InChIKey: DTWIWINSMXUYHB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 456.42, ALogP 5.48, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): COn1cc2c3c(cccc31)[C@@H]1C=C(C)CN(C)[C@@H]1C2
InChIKey: OZXRMPYHEDZXHW-GOEBONIOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 lck autophosphorylation, gamma-[33P]ATP incorporation
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 268.36, ALogP 2.6, HBA 3, HBD 0, PSA 17.4, QED 0.74
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c1
InChIKey: PGUPEOWWTCYVPK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 546.51, ALogP 3.88, HBA 6, HBD 4, PSA 156.95, QED 0.16
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)c1
InChIKey: CMCYVWKFRRVLKG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 530.49, ALogP 2.53, HBA 8, HBD 4, PSA 182.73, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(C(=O)NCCc2ccc(Cl)cc2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: LFSSMXLRGWMGQP-WCMJOSRZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 506.39, ALogP 5.59, HBA 4, HBD 3, PSA 90.79, QED 0.23
Compound (SMILES): O=C(N/N=C/c1cn(Cc2ccc(OC(F)F)cc2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: NIAYALDYKDUTAJ-KVSWJAHQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 469.88, ALogP 5.41, HBA 5, HBD 2, PSA 75.85, QED 0.28
Compound (SMILES): Cc1nc2c(OCc3c(F)cccc3Cl)cccn2c1Br
InChIKey: SADMCSFCVPABSP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 369.62, ALogP 4.78, HBA 3, HBD 0, PSA 26.53, QED 0.66
Compound (SMILES): Cc1nc2c(OCc3c(Br)cccc3Br)cccn2c1Cl
InChIKey: TUZRQJHJLAQVTJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 430.53, ALogP 5.4, HBA 3, HBD 0, PSA 26.53, QED 0.56
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc([N+](=O)[O-])c3Cl)cccn2c1Br
InChIKey: ORKHSKGMZMXCSI-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 431.07, ALogP 5.2, HBA 5, HBD 0, PSA 69.67, QED 0.42
Compound (SMILES): COc1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: QVSCXTOHXMFKRW-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 416.1, ALogP 5.3, HBA 4, HBD 0, PSA 35.76, QED 0.58
Compound (SMILES): NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1
InChIKey: HWEXTFVHGUUGHA-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-40 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.64, ALogP 3.13, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): CCCCCCCCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(NC=O)=CC3=O)n1
InChIKey: DPJCMIJSKWTHLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-reverse transcriptase (HIV-RT)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 524.58, ALogP 5.3, HBA 7, HBD 2, PSA 131.11, QED 0.15
Compound (SMILES): CC(=O)NC1=CC(=O)c2ccc(-c3[nH]c(C(=O)OCCOP(=O)(O)O)cc4c5ccccc5nc3-4)nc2C1=O
InChIKey: LNLXOELQWRIGLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-reverse transcriptase (HIV-RT)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 550.42, ALogP 2.39, HBA 9, HBD 4, PSA 197.87, QED 0.15
Compound (SMILES): CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN
InChIKey: YKCMCIWNASWOOP-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-40 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): Cc1nc2c(COc3c(Cl)cccc3Cl)cccn2c1Br
InChIKey: FHSCZRWYKVLMOL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.08, ALogP 5.29, HBA 3, HBD 0, PSA 26.53, QED 0.61
Compound (SMILES): CCCCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(NC(=O)CCC)=CC3=O)n1
InChIKey: FIKQNFMTYWMOLJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-reverse transcriptase (HIV-RT)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 510.55, ALogP 4.91, HBA 7, HBD 2, PSA 131.11, QED 0.25
Compound (SMILES): CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCCNCCN
InChIKey: KUDFYAJTEPHREW-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-40 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCNCCCCCN
InChIKey: HZZMUVQZHXBSFB-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-40 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3cccc4ccccc34)CC2)c1
InChIKey: CQGCCVPXYLTEHT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): Cc1cc(C)c(C)c(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(C#N)c4)cccc32)c1C
InChIKey: HNTXQDRFWJBZGO-FJEPWZHXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 450.54, ALogP 5.26, HBA 5, HBD 2, PSA 90.41, QED 0.32
Compound (SMILES): CN(C)CCN(Cc1ccccc1)C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)c2ccccc12
InChIKey: ZHBGAAQPJPITSF-KEIPNQJHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 533.63, ALogP 4.31, HBA 6, HBD 2, PSA 109.03, QED 0.23
Compound (SMILES): O=C(N/N=C/c1cccc2c(CO)cccc12)c1ccc(O)c(Cl)c1
InChIKey: PFDDUSSVSBTSJF-UFFVCSGVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.79, ALogP 3.46, HBA 4, HBD 3, PSA 81.92, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc(CO)c2ccccc12)c1ccc(O)c(Cl)c1Cl
InChIKey: MVPLCQFKSRFCEV-LSFURLLWSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 389.24, ALogP 4.11, HBA 4, HBD 3, PSA 81.92, QED 0.46
Compound (SMILES): Cc1nc2c(NC(=O)c3c(Cl)cccc3Cl)cccn2c1Cl
InChIKey: ABADECSEJRWIQC-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.62, ALogP 4.86, HBA 3, HBD 1, PSA 46.4, QED 0.71
Compound (SMILES): Cc1nc2c(OCc3c(Cl)cccc3Cl)cccn2c1Br
InChIKey: HBJXXANNGMJGEJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 386.08, ALogP 5.29, HBA 3, HBD 0, PSA 26.53, QED 0.61
Compound (SMILES): CC(=O)NC1=CC(=O)c2ccc(-c3[nH]c(C(N)=O)cc4c5ccccc5nc3-4)nc2C1=O
InChIKey: ADWRYLUXPAJNIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-reverse transcriptase (HIV-RT)
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.4, ALogP 2.23, HBA 6, HBD 3, PSA 147.9, QED 0.46
Compound (SMILES): O=C(O)[C@]1(O)C=C[C@@H](OCc2ccccc2[N+](=O)[O-])[C@H](O)C1
InChIKey: KKNDQIGUXIEMRA-BZPMIXESSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
UniProt: P15474
Assay: In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.27, ALogP 0.62, HBA 6, HBD 3, PSA 130.13, QED 0.41
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3noc4ccccc34)CC2)c1
InChIKey: SXEFYDAWADNVLU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 408.5, ALogP 3.17, HBA 6, HBD 1, PSA 70.84, QED 0.58
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3nccc4ccccc34)CC2)c1
InChIKey: MGZOXAOAEVISHM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3cccc(C)c3C)CC2)c1
InChIKey: HDEPBPKSVYTTAM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 395.55, ALogP 3.64, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)cc(OC)c1OCc1ccc(C(C)C)cc1
InChIKey: TZRBHYBSDPWVRW-WKULSOCRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.53, ALogP 4.75, HBA 7, HBD 2, PSA 113.17, QED 0.34
Compound (SMILES): Cc1cc(C)c(C)c(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(Cl)c4)cccc32)c1C
InChIKey: LSELQPPLNRLWOX-IPPBACCNSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 459.98, ALogP 6.05, HBA 4, HBD 2, PSA 66.62, QED 0.28
Compound (SMILES): O=C(O)c1ccc(CO[C@@H]2C=C[C@@](O)(C(=O)O)C[C@H]2O)cc1
InChIKey: SBLOMDGQPZRGOF-JMSVASOKSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
UniProt: P15474
Assay: In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 308.29, ALogP 0.41, HBA 5, HBD 4, PSA 124.29, QED 0.58
Compound (SMILES): Cc1cc(C)c(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(Cl)c4)cccc32)c(C)c1
InChIKey: YIWGOPHUCSUKTR-CCVNUDIWSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 445.95, ALogP 5.74, HBA 4, HBD 2, PSA 66.62, QED 0.3
Compound (SMILES): CC(C)CS(=O)(=O)c1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIKey: YKFWOAOKLHCEAL-WYMPLXKRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 444.94, ALogP 4.39, HBA 5, HBD 2, PSA 95.83, QED 0.43
Compound (SMILES): NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(NC=O)=CC3=O)n1
InChIKey: MQPRWEQHZCQWIF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-reverse transcriptase (HIV-RT)
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 411.38, ALogP 1.89, HBA 6, HBD 3, PSA 147.9, QED 0.44
Compound (SMILES): COc1nc(O)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: RSACZKLZAVXXLS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Effect against dihydrofolate reductase (DHFR)
Measurement: Ki ~ 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 454.44, ALogP 2, HBA 8, HBD 5, PSA 170.97, QED 0.31
Compound (SMILES): O=C(N/N=C/c1cccc2c1ccn2Cc1ccc(OC(F)(F)F)cc1)c1ccc(O)c(Cl)c1
InChIKey: WOVUHAMJFHEKQY-VFLNYLIXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 487.87, ALogP 5.71, HBA 5, HBD 2, PSA 75.85, QED 0.27
Compound (SMILES): CC(C)c1ccc(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(Cl)c4)cccc32)cc1
InChIKey: JJGVEWLQTOEULJ-RWPZCVJISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 445.95, ALogP 5.94, HBA 4, HBD 2, PSA 66.62, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cccc2c1ccn2Cc1ccc(Cl)c(Cl)c1)c1ccc(O)c(Cl)c1
InChIKey: BIVBCXDPVMKWPL-KKMKTNMSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 472.76, ALogP 6.12, HBA 4, HBD 2, PSA 66.62, QED 0.27
Compound (SMILES): O=C(N/N=C/c1ccc(CO)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: NEVWEPVASRQKCE-UFFVCSGVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 354.79, ALogP 3.46, HBA 4, HBD 3, PSA 81.92, QED 0.5
Compound (SMILES): Clc1cccc(Cl)c1COc1cccn2ccnc12
InChIKey: VYWDPDSOEKSDNL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 293.15, ALogP 4.22, HBA 3, HBD 0, PSA 26.53, QED 0.72
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: CIWCIDRTACZSAZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.71, ALogP 3.63, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): N#Cc1cc(C(=O)N/N=C/c2cccc3c2ccn3Cc2ccc(C(F)(F)F)cc2)ccc1O
InChIKey: HFPOQOQBQMPPBL-AMVVHIIESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 462.43, ALogP 5.05, HBA 5, HBD 2, PSA 90.41, QED 0.32
Compound (SMILES): CCOC(=O)c1c(C)nc2c(OCc3c(Cl)cccc3Cl)cccn12
InChIKey: QAZPOSVSTNVUQG-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.24, ALogP 4.71, HBA 5, HBD 0, PSA 52.83, QED 0.6
Compound (SMILES): Cc1nc2c(OCc3c(Cl)cccc3Cl)cccn2c1Cl
InChIKey: IUFOLWKBMBKCCB-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.63, ALogP 5.18, HBA 3, HBD 0, PSA 26.53, QED 0.66
Compound (SMILES): O=C(O)[C@]1(O)C=C[C@@H](OCc2ccc(F)cc2)[C@H](O)C1
InChIKey: PXSKKBZAYJWXBJ-BZPMIXESSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
UniProt: P15474
Assay: In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 282.27, ALogP 0.85, HBA 4, HBD 3, PSA 86.99, QED 0.71
Compound (SMILES): Cc1nc2c(OCc3c(Cl)cccc3Cl)cccn2c1CO
InChIKey: CGDQJCQNOSHQMN-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 337.21, ALogP 4.02, HBA 4, HBD 1, PSA 46.76, QED 0.78
Compound (SMILES): Cc1cn2cccc(OCc3c(Cl)cccc3Cl)c2n1
InChIKey: AVHIPWAYBTVFDM-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.18, ALogP 4.53, HBA 3, HBD 0, PSA 26.53, QED 0.71
Compound (SMILES): CCCCc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1.O=C(O)C(F)(F)F
InChIKey: AMOVQHOGODRZRL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 516.63, ALogP 4.07, HBA 6, HBD 4, PSA 156.95, QED 0.19
Compound (SMILES): CC(=O)NC1=CC(=O)c2ccc(-c3[nH]c(C(=O)O)cc4c5ccccc5nc3-4)nc2C1=O
InChIKey: LRUHSAJFAWWWGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-reverse transcriptase (HIV-RT)
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 426.39, ALogP 2.83, HBA 6, HBD 3, PSA 142.11, QED 0.46
Compound (SMILES): O=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: IPTDGMDYCZJRHA-DHRITJCHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 403.87, ALogP 4.81, HBA 4, HBD 2, PSA 66.62, QED 0.37
Compound (SMILES): NCCCCCCCCCc1ccccn1
InChIKey: VWLKACVZBHNAND-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 220.36, ALogP 3.31, HBA 2, HBD 1, PSA 38.91, QED 0.65
Compound (SMILES): c1nc(CCCCCCCCCCCCN2CCCC2)c[nH]1
InChIKey: GIGMUWUHKTVYOI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.51, ALogP 4.95, HBA 2, HBD 1, PSA 31.92, QED 0.52
Compound (SMILES): c1nc(CCCCCCCCN2CCCC2)c[nH]1
InChIKey: UYZUQDLFLZXDNQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 249.4, ALogP 3.39, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccncc3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: YLGSFAOEFWUIKO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards gastrin/Cholecystokinin type B receptor from rat brain using [125I]CCK-8 as the radioligand
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 495.58, ALogP 4.48, HBA 5, HBD 2, PSA 103.76, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1
InChIKey: BNIXNHYHBPXENI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards gastrin/Cholecystokinin type B receptor from rat brain using [125I]CCK-8 as the radioligand
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 517.59, ALogP 4.91, HBA 5, HBD 2, PSA 103.76, QED 0.35
Compound (SMILES): c1csc(-c2ccccc2NCC2=NCCN2)c1
InChIKey: WOEAXPAQYOXTOS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 257.36, ALogP 2.83, HBA 4, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccncc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1
InChIKey: SRJQZTRUBZDAHV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards gastrin/Cholecystokinin type B receptor from rat brain using [125I]CCK-8 as the radioligand
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 517.59, ALogP 4.91, HBA 5, HBD 2, PSA 103.76, QED 0.35
Compound (SMILES): O=C(NO)c1ccc(-c2cccc3ccccc23)cc1
InChIKey: PKQVYJOPUCLLCD-UHFFFAOYSA-N
Target: Peptidoglycan-N-acetylglucosamine deacetylase BC_1974 (SINGLE PROTEIN), Bacillus cereus (strain ATCC 14579 / DSM 31 / JCM 2152 / NBRC 15305 /NCIMB 9373 / NRRL B-3711)
UniProt: Q81EJ6
Assay: Inhibition of recombinant Bacillus cereus BC1974 expressed in Escherichia coli using GlcNAc5 as substrate measured after 5 mins by fluorescamine based fluorescence assay
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 263.3, ALogP 3.63, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): O=C(NO)c1cccc(-c2ccccc2)c1
InChIKey: SEPGPMDDTZHYJV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 213.24, ALogP 2.47, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(I)ccc2C)cc1N1CCNCC1
InChIKey: FYTBHBJWQAFBSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 487.36, ALogP 2.82, HBA 5, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc2nn(CCCNC3=NCCN3)cc2c1)C(=O)O)OCc1ccccc1
InChIKey: UOWUBGMEVPOJFI-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against beta-3-transfected 293 cells using alphaV-beta3 antagonism assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(OC)c(N2CCNCC2)c1
InChIKey: MKXPEFWPUXHWQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 411.91, ALogP 2.57, HBA 6, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)ccc2Br)cc1N1CCNCC1
InChIKey: OCIBSJABYJIGGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 505.23, ALogP 3.43, HBA 5, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=C(NO)c1ccc2ccccc2c1
InChIKey: PCJLUGWQCHMMAG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 187.2, ALogP 1.96, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)NO
InChIKey: IYXUERDUKOVYLR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 201.22, ALogP 1.89, HBA 2, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): O=C(CCc1ccc2ccccc2c1)NO
InChIKey: FUEAAJNBAJRTSE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 215.25, ALogP 2.28, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): c1ccc(-c2cnccn2)c(NCC2=NCCN2)c1
InChIKey: SUBLOIVGKGUTMT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 253.31, ALogP 1.56, HBA 5, HBD 2, PSA 62.2, QED 0.87
Compound (SMILES): NCCc1c[nH]c(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: RIXQVRQUELEXES-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 256.14, ALogP 2.88, HBA 2, HBD 2, PSA 54.7, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1N1CCNCC1
InChIKey: GMRIJJMGOGNEBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.88, ALogP 3.58, HBA 5, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): CCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCCC
InChIKey: NXXWIMJBQMETKL-ICAHGYCNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]-PDBU from protein kinase C-alpha
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 532.67, ALogP 3.41, HBA 8, HBD 3, PSA 130.36, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1N1CCNCC1
InChIKey: FVGSGZBVVBKGCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.46, ALogP 2.12, HBA 7, HBD 2, PSA 113.81, QED 0.56
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(OC)c(N2CCNCC2)c1
InChIKey: JPKPKKWPHXOPGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.46, ALogP 2.93, HBA 6, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccnc3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: SOEPHIPDKNDCDJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards gastrin/Cholecystokinin type B receptor from rat brain using [125I]CCK-8 as the radioligand
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 495.58, ALogP 4.48, HBA 5, HBD 2, PSA 103.76, QED 0.53
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccc(N=C=S)cc4)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: MQXHRAHADPPNRD-OWGJQLEISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration was determined against Opioid receptor mu 1 using [3H]- DAMGO radioligand
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 490.63, ALogP 4.28, HBA 7, HBD 2, PSA 74.52, QED 0.47
Compound (SMILES): Cc1ncc(-c2ccccc2NCC2=NCCN2)o1
InChIKey: VSSYIFVXYPNECD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 256.31, ALogP 2.06, HBA 5, HBD 2, PSA 62.45, QED 0.88
Compound (SMILES): FC(F)(F)c1cccnc1-c1ccccc1NCC1=NCCN1
InChIKey: UVRHJIRCYLAJKN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 320.32, ALogP 3.18, HBA 4, HBD 2, PSA 49.31, QED 0.91
Compound (SMILES): Nc1nccc(-c2ccccc2NCC2=NCCN2)n1
InChIKey: OAHLECZZVVVHND-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 268.32, ALogP 1.14, HBA 6, HBD 3, PSA 88.22, QED 0.77
Compound (SMILES): CN(C)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1
InChIKey: YQWKSZPFQPPLDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 314.39, ALogP 0.59, HBA 7, HBD 2, PSA 91.26, QED 0.56
Compound (SMILES): N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCCCC2)o1
InChIKey: OKPXRTAMAGECKK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 354.46, ALogP 1.52, HBA 7, HBD 2, PSA 91.26, QED 0.57
Compound (SMILES): CC1CCN(Cc2ccc(CNCCN3CCNC3=C(C#N)C#N)o2)CC1
InChIKey: HYRWJXSSFVSUQH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 368.49, ALogP 1.77, HBA 7, HBD 2, PSA 91.26, QED 0.56
Compound (SMILES): Cc1cccnc1-c1ccccc1NCC1=NCCN1
InChIKey: RPXGGOSHABXVKK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 266.35, ALogP 2.47, HBA 4, HBD 2, PSA 49.31, QED 0.89
Compound (SMILES): c1ccc(-c2ccccc2NCC2=NCCN2)nc1
InChIKey: GXGVZZFPDOETFM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 252.32, ALogP 2.16, HBA 4, HBD 2, PSA 49.31, QED 0.88
Compound (SMILES): C[C@H](c1c[nH]c2ccccc12)[C@H](N)C(=O)N[C@H]1CSSC(C)(C)[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: LJQMWAVPPSOEPT-CPNZNVGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for rat brain Opioid receptor mu 1
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1157.39
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)[C@@H](C)c2c[nH]c3ccccc23)CSSC1(C)C)C(N)=O
InChIKey: LJQMWAVPPSOEPT-CESZTBJYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for rat brain Opioid receptor mu 1
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1157.39
Compound (SMILES): C[C@H](c1ccccc1)[C@H](N)C(=O)N[C@H]1CSSC(C)(C)[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: OONQMYZFBYFYPK-ABOIFAIOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for rat brain Opioid receptor mu 1
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1118.35
Compound (SMILES): c1ccc(COCc2ccccc2)cc1
InChIKey: MHDVGSVTJDSBDK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 198.26, ALogP 3.4, HBA 1, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCc4cccc(CN=C=S)c4)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: ZZUMMIIZPPHGNB-ILORQFCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration was determined against Opioid receptor mu 1 using [3H]- DAMGO radioligand
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 504.65, ALogP 4.14, HBA 7, HBD 2, PSA 74.52, QED 0.44
Compound (SMILES): c1cnc(-c2ccccc2NCC2=NCCN2)nc1
InChIKey: CMDSTJSCXRZEFV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 253.31, ALogP 1.56, HBA 5, HBD 2, PSA 62.2, QED 0.87
Compound (SMILES): Cc1cc2ccccc2n1Nc1ccncc1
InChIKey: SPGFFOXASUPGGC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.28, ALogP 3.22, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): Cc1cn(Nc2ccncc2)c2ccccc12
InChIKey: FOWTXXOWJKWIGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.28, ALogP 3.22, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(I)c2)cc1N1CCNCC1
InChIKey: XFOAQCHLYUCNSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 473.34, ALogP 2.51, HBA 5, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: PUJBYHNHFFSJKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Compound was evaluated for competitive inhibition constant of acetylcholinesterase (AChE) from Torpedo californica
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 467.74, ALogP 6.09, HBA 3, HBD 2, PSA 44.37, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3c(OC)ccc(OC)c3C2)cc1N1CCNCC1
InChIKey: MPGFDYQJKBKVLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 447.56, ALogP 1.87, HBA 7, HBD 1, PSA 80.34, QED 0.72
Compound (SMILES): CCN(c1ccncc1)n1ccc2ccccc21
InChIKey: RBKZPZVPVZNIMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.31, ALogP 3.33, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): c1ccc2c(c1)ccn2Cc1ccncc1
InChIKey: LUHJZDCSPPPIDT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 208.26, ALogP 3.08, HBA 2, HBD 0, PSA 17.82, QED 0.63