lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: RANMHKQOJANPJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 232.71, ALogP 3.2, HBA 1, HBD 2, PSA 27.82, QED 0.78
Compound (SMILES): Oc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: YMCFWPXQTPNUBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 214.27, ALogP 2.25, HBA 2, HBD 3, PSA 48.05, QED 0.68
Compound (SMILES): N#Cc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: VADZOZAUGGYKFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 223.28, ALogP 2.42, HBA 2, HBD 2, PSA 51.61, QED 0.78
Compound (SMILES): CCCN(CCCCN1CCCCC1)C1COc2cccc(OC)c2C1
InChIKey: MLJJVRAVVNCLMN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards dopamine receptor D1 in calf striatum
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 360.54, ALogP 3.98, HBA 4, HBD 0, PSA 24.94, QED 0.62
Compound (SMILES): CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1
InChIKey: JOATXPAWOHTVSZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.5, ALogP 2.89, HBA 5, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): C[C@H]1O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: RKHFCCCZHCGREZ-CDDJKKQXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES without Na+ at pH 7.5 by ThermoFluor method
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.34, ALogP -0.79, HBA 8, HBD 1, PSA 115.54, QED 0.72
Compound (SMILES): Cc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIKey: OZABQVLBBKUAEC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 226.32, ALogP 3.2, HBA 1, HBD 1, PSA 19.03, QED 0.79
Compound (SMILES): COc1cccc2c1CC(N1CCCC1)CO2
InChIKey: HDUPNKAXLWKEFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): COc1ccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1OC
InChIKey: QTVJUPYVJXQCDT-VQHVLOKHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 356.38, ALogP 1.16, HBA 8, HBD 0, PSA 80.28, QED 0.7
Compound (SMILES): NC1CCc2cc(O)c(O)cc2C1
InChIKey: ASXGAOFCKGHGMF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 179.22, ALogP 0.91, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: WBWFIUAVMCNYPG-BQYQJAHWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 9.08 nM (pChEMBL 8.039999961853027)
Descriptors: MW 330.78, ALogP 1.79, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(NC(=O)CCC(=O)O)c3)n2C)n(C)c1=O
InChIKey: JPNMOUGHIUTCRP-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 411.42, ALogP 0.94, HBA 8, HBD 2, PSA 128.22, QED 0.62
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cccs2)c1
InChIKey: NEIYCJCCYGTVNA-VQHVLOKHSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of dog liver squalene epoxidase in HepG2 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.69, ALogP 4.88, HBA 5, HBD 0, PSA 49.85, QED 0.44
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCN)C(=O)O)cc1
InChIKey: XZMFYMLGNMSYOG-AWEZNQCLSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Inhibitory constant against purified Folyl-polyglutamate synthase obtained from human
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.48, ALogP 0.14, HBA 10, HBD 5, PSA 199.26, QED 0.3
Compound (SMILES): CCC1CCN(C=O)c2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: ICKZVZFIQAMKFY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radioligand in a competitive binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.3, ALogP 3.82, HBA 3, HBD 1, PSA 53.43, QED 0.85
Compound (SMILES): Cc1cnc2c(c1)[C@@H]1c3cc(O)c(O)cc3CC[C@H]1NC2
InChIKey: OTRPXYDXEWMYIL-DYVFJYSZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human Dopamine receptor D2 by using radioligand [3H]spiperone in LTK cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 282.34, ALogP 2.35, HBA 4, HBD 3, PSA 65.38, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C2CCCCC2)CC1
InChIKey: NDSKONMZWSLWOI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human ADRA1A receptor
Measurement: Ki = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 373.54, ALogP 3.29, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: RJNTXRMRYBQFCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.56, ALogP 3.31, HBA 5, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2
InChIKey: BGOQGUHWXBGXJW-RHSMWYFYSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Effective concentration against adenylate cyclase
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): c1ccc(CCCNC2CCc3ccccc3C2)cc1
InChIKey: CEMUKLXXZBFFNQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 2 hrs by scintillation counting method
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 265.4, ALogP 3.77, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1
InChIKey: TYKXLUMYKFFSJE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell membranes measured after 120 mins
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 288.39, ALogP 4.46, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CN1CC=C(c2cn(Cc3ccccc3)c3ccccc23)CC1
InChIKey: JCCNEBIRCTWQEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 302.42, ALogP 4.41, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): CCCc1ccc2c(n1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: KBXQAHKIUBTDCL-DNVCBOLYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human Dopamine receptor D2 by using radioligand [3H]spiperone in LTK cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 310.4, ALogP 3, HBA 4, HBD 3, PSA 65.38, QED 0.75
Compound (SMILES): COc1ccc2c(n1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: IBBZFQYJQGDOGF-SJKOYZFVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human Dopamine receptor D2 by using radioligand [3H]spiperone in LTK cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 298.34, ALogP 2.05, HBA 5, HBD 3, PSA 74.61, QED 0.7
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3cccnc3CN[C@@H]1CC2
InChIKey: ZFSVGJPKLUWVIK-MLGOLLRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human Dopamine receptor D2 by using radioligand [3H]spiperone in LTK cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.32, ALogP 2.04, HBA 4, HBD 3, PSA 65.38, QED 0.64
Compound (SMILES): CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3cccc23)CC1
InChIKey: LXFHSCDLMBZYKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Compound was evaluated for its inhibitory activity against 5-hydroxytryptamine 1C receptor of pig choroid plexus using [3H]mesulergine as the radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.35, ALogP 3.26, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): CC1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: RMTQEFNUARDGRY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radioligand in a competitive binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 282.27, ALogP 3.88, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CC(C)C1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: VZTAHXYHOJAXAZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radioligand in a competitive binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 310.32, ALogP 4.51, HBA 3, HBD 2, PSA 45.15, QED 0.81
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccncc3CN[C@@H]1CC2
InChIKey: USNRFQBPPPITNX-CZUORRHYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human Dopamine receptor D2 by using radioligand [3H]spiperone in LTK cells
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 268.32, ALogP 2.04, HBA 4, HBD 3, PSA 65.38, QED 0.64
Compound (SMILES): Cc1cncc2c1CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: AUENKTRXUKDSTC-PBHICJAKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human Dopamine receptor D2 by using radioligand [3H]spiperone in LTK cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 282.34, ALogP 2.35, HBA 4, HBD 3, PSA 65.38, QED 0.65
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c1SCCC2
InChIKey: HTWFXPCUFWKXOP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.45, ALogP 2.85, HBA 4, HBD 2, PSA 41.49, QED 0.88
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: XFERGYRFFJXSGI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 230.29, ALogP 3.03, HBA 1, HBD 1, PSA 19.03, QED 0.8
Compound (SMILES): O=C(NCc1ccccn1)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: YKLMGVJEZXDKGA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 531.61, ALogP 3.74, HBA 7, HBD 1, PSA 79.18, QED 0.39
Compound (SMILES): O=C1[C@@H]2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: SJMOHJFCZHUNAC-AHTKWCMKSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.31, ALogP 4.69, HBA 5, HBD 0, PSA 80.75, QED 0.38
Compound (SMILES): Cc1ccc(N2C(=O)[C@H]3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1Cl
InChIKey: GCUYOEKSCGUNQG-JAZPPYFYSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.9, ALogP 4.34, HBA 5, HBD 0, PSA 80.75, QED 0.41
Compound (SMILES): CCCN(CCC)C1CCc2cccc(C(=O)OC)c2C1
InChIKey: PAAKORCQGYIBPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 289.42, ALogP 3.45, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCCN(CCCCN1CCOCC1)C1COc2cccc(OC)c2C1
InChIKey: LUDDDWQEQCANFX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards dopamine receptor D1 in calf striatum
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 362.51, ALogP 2.82, HBA 5, HBD 0, PSA 34.17, QED 0.63
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIKey: GGOAQSGCBDRTHT-JAKMQLQISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant value for Carbonic anhydrase II in human determined in esterase assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.35, ALogP -1.89, HBA 10, HBD 1, PSA 149.68, QED 0.6
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3cncc(F)c3CN[C@@H]1CC2
InChIKey: DPWOYQPDXBTFJT-CJNGLKHVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human Dopamine receptor D2 by using radioligand [3H]spiperone in LTK cells
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 286.31, ALogP 2.18, HBA 4, HBD 3, PSA 65.38, QED 0.65
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccc3O)cc2c1
InChIKey: JPGNPKIYCTXJPG-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 251.29, ALogP 2.82, HBA 2, HBD 4, PSA 85.89, QED 0.42
Compound (SMILES): O=C1[C@H]2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: SJMOHJFCZHUNAC-OSBQEZSISA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.31, ALogP 4.69, HBA 5, HBD 0, PSA 80.75, QED 0.38
Compound (SMILES): C[C@H]1CNc2cc3nc(O)cc(C(F)(F)F)c3cc2C1CCC(F)(F)F
InChIKey: MXPHFJGIBXHDIU-IENPIDJESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radioligand in a competitive binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 378.32, ALogP 5.45, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): CCC1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC[C@@H]1C
InChIKey: IAOXLWDRNCVJBE-IENPIDJESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radioligand in a competitive binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 310.32, ALogP 4.51, HBA 3, HBD 2, PSA 45.15, QED 0.81
Compound (SMILES): CC1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC[C@H]1C
InChIKey: GRGCFVNQPFBNIA-GVHYBUMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radioligand in a competitive binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 296.29, ALogP 4.12, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): Cc1ccc(C2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]23)cc1
InChIKey: ZKMGVGBYVFYTKR-OJSMNCEXSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.46, ALogP 3.42, HBA 7, HBD 0, PSA 99.21, QED 0.41
Compound (SMILES): CCC1CCN(C)c2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: AJFQZAYESNNIFS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radioligand in a competitive binding assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 310.32, ALogP 4.29, HBA 3, HBD 1, PSA 36.36, QED 0.85
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIKey: DVCYUHZQROTSDG-PUHVVEEASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES without Na+ at pH 7.5 by ThermoFluor method
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.4, ALogP 0.14, HBA 8, HBD 1, PSA 115.54, QED 0.75
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)ON4C(=O)CCC4=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: NPCYZVFLXAHEOX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 9.75 nM (pChEMBL 8.010000228881836)
Descriptors: MW 483.48, ALogP 1.36, HBA 10, HBD 1, PSA 145.59, QED 0.45
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
InChIKey: HWKROQUZSKPIKQ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor (human cloned receptor) in HEK293 cells using [3H]8-OH-DPAT as radioligand;
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 352.5, ALogP 2.67, HBA 4, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): O=C1Nc2cccc3c2[C@]1(CCCCN1CC=C(c2ccccc2)CC1)CCC3
InChIKey: JBQOYPLKTTXLSQ-SANMLTNESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine receptor D2A expressed in mouse Ltk cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 386.54, ALogP 5.17, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NC[C@H]1CCCC[C@H]31
InChIKey: HMVSJZUUGDCVTI-ZJUUUORDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radioligand in a competitive binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 322.33, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): COc1cccc2c1CC(N)CC2
InChIKey: RVKOHSCTEHZRRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 177.25, ALogP 1.51, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): CCCN(CCC)C1COc2ccccc2C1
InChIKey: AFJZCPCUPUMAIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 233.35, ALogP 3.11, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: USWIYPRHODPZSP-MQZHODQLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 520.33, ALogP 1.07, HBA 8, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1
InChIKey: PRZPXKIXNNNNCD-DJICYOIISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 425.62, ALogP 3.93, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccccc2)cc1
InChIKey: LYMSPQZKBVKSAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 249.29, ALogP 1.94, HBA 3, HBD 1, PSA 69.39, QED 0.9
Compound (SMILES): O=C(c1ccccc1)N1CCCC(CCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: ODPRNYGWGVRXIG-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Compound was evaluated for affinity towards human Neurokinin NK2 receptor
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 591.58, ALogP 6.93, HBA 4, HBD 1, PSA 61.34, QED 0.25
Compound (SMILES): Cc1cc(C(N)=O)c2c3ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c3n(C)c2n1
InChIKey: KFCQYUZRWULLQM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.51, ALogP 2.57, HBA 7, HBD 1, PSA 93.17, QED 0.49
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: ATEAASNFYTUARU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Mus musculus
UniProt: P31750
Assay: Displacement of biotinylated phosphatidylinositol-3,4,5-phosphate from mouse AKT1 PH domain by surface plasmon resonance competitive binding assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 256.31, ALogP 0.92, HBA 6, HBD 2, PSA 97.97, QED 0.8
Compound (SMILES): Cn1c2ccnc(Cl)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: GLTOTRUXBZKBKI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 442.9, ALogP 3.81, HBA 6, HBD 0, PSA 50.08, QED 0.45
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): Cc1cc2c(nc1C)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: QSFCVDVZBPPRDF-KDOFPFPSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human Dopamine receptor D2 by using radioligand [3H]spiperone in LTK cells
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 296.37, ALogP 2.66, HBA 4, HBD 3, PSA 65.38, QED 0.65
Compound (SMILES): CCCCc1cnc2c(c1)[C@@H]1c3cc(O)c(O)cc3CC[C@H]1NC2
InChIKey: LEWWBJBGGUZKQX-UZLBHIALSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human Dopamine receptor D2 by using radioligand [3H]spiperone in LTK cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 324.42, ALogP 3.39, HBA 4, HBD 3, PSA 65.38, QED 0.76
Compound (SMILES): Nc1nc2[nH]cnc2c(=S)[nH]1
InChIKey: WYWHKKSPHMUBEB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 167.2, ALogP 0.6, HBA 4, HBD 3, PSA 83.38, QED 0.5
Compound (SMILES): CNc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: AGHKIFOPIORNFQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 437.5, ALogP 3.2, HBA 7, HBD 1, PSA 62.11, QED 0.52
Compound (SMILES): CN(C)c1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: NICIICGVYGSKJC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 451.53, ALogP 3.23, HBA 7, HBD 0, PSA 53.32, QED 0.46
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3OC)n2C)n(CCC)c1=O
InChIKey: WZBXVSZNWRBPGC-ZRDIBKRKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro binding affinity against Adenosine A2a receptor in rat forebrain membranes by [3H]NECA (+CPA) displacement.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 442.52, ALogP 2.91, HBA 9, HBD 0, PSA 89.51, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: IIPCWBJMJZVLOK-UZLBHIALSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 415.56, ALogP 3.25, HBA 5, HBD 5, PSA 104.45, QED 0.38
Compound (SMILES): COc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1[N+](=O)[O-]
InChIKey: FJCDFWMUVBMOQJ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 468.46, ALogP 3.67, HBA 7, HBD 1, PSA 100.42, QED 0.34
Compound (SMILES): O=C(c1ccccc1)N1CCCC(CCCN2CCC3(CC2)CN(c2ccccc2)NC3=O)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: HPPQGIFLKZFURI-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was evaluated for affinity towards human Neurokinin NK3 receptor
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 605.61, ALogP 6.58, HBA 4, HBD 1, PSA 55.89, QED 0.33
Compound (SMILES): COc1ccc2c3nc[nH]c(N4CCN(CCc5ccc(F)c(F)c5)CC4)c-3nc2c1[N+](=O)[O-]
InChIKey: WSLYVCYLWXBOKX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against cytochrome P450 3A4
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 468.46, ALogP 3.62, HBA 7, HBD 1, PSA 100.42, QED 0.34
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)cc3OC)n2C)n(CCC)c1=O
InChIKey: PXDSJJXIKQJRHR-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 442.52, ALogP 2.91, HBA 9, HBD 0, PSA 89.51, QED 0.51
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(N3CCN(CCc4ccc(F)c(F)c4)CC3)ncnc12
InChIKey: YWGVRSZHUVTQKE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against cytochrome P450 3A4
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.47, ALogP 3.76, HBA 5, HBD 1, PSA 57.28, QED 0.53
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(F)cc2)c1C
InChIKey: LTIZWYZGXKZSHV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 270.29, ALogP 2.23, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): CCCN(CCC)CC(O)COc1cccc2ccccc12
InChIKey: FHKKLVGOJFXBCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat striatal membrane homogenate using [3H]5-HT as the radioligand.
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.43, ALogP 3.7, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@]2(C)CC(C)C3(O[C@]1(C)[C@H](O)[C@H]3C)O2
InChIKey: YKAVHPRGGAUFDN-RGPNGSSDSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Compound was tested for in vitro motilin receptor binding affinity
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 715.92, ALogP 2.99, HBA 13, HBD 3, PSA 154.84, QED 0.33
Compound (SMILES): CC(=O)N[C@@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: KCDYLYMPNGUYNO-OXQOHEQNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human Dopamine receptor D2A
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 304.39, ALogP 2.98, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@H]2C(=O)OC3c4ccccc4C(O)[C@]32O[C@H]1c1ccccc1
InChIKey: SJCQIKMJLOJSKF-PJDIMTDCSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Compound was evaluated for the inhibitory activity against Escherichia coli phenylalanyl-tRNA synthetase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 496.35, ALogP 5.02, HBA 5, HBD 2, PSA 84.86, QED 0.5
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCC(=O)N(Cc3ccccc3)C2)CC1
InChIKey: GLFJJJVLKJNYOY-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was evaluated for affinity towards human Neurokinin NK3 receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 577.6, ALogP 7.46, HBA 3, HBD 0, PSA 40.62, QED 0.27
Compound (SMILES): Cc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: IVHTVHNCRZDRRG-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 249.36, ALogP 3.75, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CCO[C@@]1(CC)c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: IPMUUCRZGTZCPY-GCJKJVERSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human Dopamine receptor D2A
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 319.45, ALogP 4.44, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1ccc(CCN)cc1OC
InChIKey: ANOUKFYBOAKOIR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 181.24, ALogP 1.2, HBA 3, HBD 1, PSA 44.48, QED 0.76
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@]3(C)O
InChIKey: UIYKUTOPDMMXAX-BEFAXECRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human Dopamine receptor D2A
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 277.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@]3(C)O
InChIKey: UIYKUTOPDMMXAX-DNVCBOLYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from over-expressed rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 277.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS
InChIKey: BICXECMCJCNEDG-MOPGFXCFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of post-traslational processing of Ras protein in RAT1 cell line
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.58, ALogP 3.41, HBA 4, HBD 2, PSA 49.57, QED 0.72
Compound (SMILES): Cn1c2cccnc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: VXFHXZLPYZXJKI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 408.46, ALogP 3.16, HBA 6, HBD 0, PSA 50.08, QED 0.52
Compound (SMILES): COCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS
InChIKey: GKTZPBPAMFCBNI-MSOLQXFVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of post-traslational processing of Ras protein in RAT1 cell line
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.55, ALogP 2.26, HBA 5, HBD 2, PSA 58.8, QED 0.72
Compound (SMILES): N#Cc1cccc2nc3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)[nH]cnc-3c12
InChIKey: KSLIYXLLGYPJIR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 418.45, ALogP 3.58, HBA 5, HBD 1, PSA 71.84, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: RYGJKZCQNUAGKW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 438.44, ALogP 3.66, HBA 6, HBD 1, PSA 91.19, QED 0.38
Compound (SMILES): Cn1c2nccc(C#N)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: IMOXPKLBVPNSID-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.47, ALogP 3.03, HBA 7, HBD 0, PSA 73.87, QED 0.49
Compound (SMILES): Cc1ccc(OCC(O)CNC(C)C)c2c1CCC2
InChIKey: JLECPPBHIADANW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor antagonistic activity on guinea pig tracheal chains
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 263.38, ALogP 2.22, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): Cn1c2ccnc(Cl)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: PFTRTEKHKPGIAI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 542.03, ALogP 3.65, HBA 8, HBD 0, PSA 62.55, QED 0.35
Compound (SMILES): NC(=O)CCC/N=C(\c1ccc(Cl)cc1)c1cc(F)ccc1O
InChIKey: IBALRBWGSVJPAP-HEHNFIMWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.78, ALogP 3.29, HBA 3, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): CC(=O)NC(C(=O)O)C(C)(C)SN=O
InChIKey: ZIIQCSMRQKCOCT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.25, ALogP 0.77, HBA 5, HBD 2, PSA 95.83, QED 0.53
Compound (SMILES): NC(=O)c1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIKey: OSTWYWCXYVRVGR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 436.47, ALogP 2.85, HBA 5, HBD 2, PSA 91.14, QED 0.5
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@H]3N
InChIKey: DAKGDRVNCPHAPY-RDTXWAMCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 262.36, ALogP 2.8, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CC(=O)N[C@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: KCDYLYMPNGUYNO-UZLBHIALSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human Dopamine receptor D2A
Measurement: Ki = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.39, ALogP 2.98, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIKey: FOTDWYFVTJDSLW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 438.44, ALogP 3.66, HBA 6, HBD 1, PSA 91.19, QED 0.38
Compound (SMILES): CCOC(=O)Cn1c2ccc([N+](=O)[O-])cc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: WDEYYJCTUQWQCT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 524.53, ALogP 3.7, HBA 9, HBD 0, PSA 106.63, QED 0.2
Compound (SMILES): NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: DSLPMJSGSBLWRE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells preincubated for 1 hr followed by addition of [3H]-E1S/E1S as substrate measured after 24 hrs by HPLC based radio-detection method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 309.34, ALogP 1.64, HBA 5, HBD 1, PSA 99.6, QED 0.67
Compound (SMILES): O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(CC2CCCCCCC2)CC1
InChIKey: VSHAXDNWFQCNEL-WOJBJXKFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Tested for the opioid receptor kappa 1 binding affinity using membrane preparations from recombinant HEK293 cells with [3H]U-69593 radioligand
Measurement: Ki = 1701 nM (pChEMBL 5.769999980926514)
Descriptors: MW 347.55, ALogP 4.15, HBA 2, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C(c1ccccc1)N1CCCC(CCCN2CCC3(CCc4ccccc43)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: MUZRICFSRACWJI-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was evaluated for affinity towards human Neurokinin NK3 receptor
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 561.6, ALogP 7.93, HBA 2, HBD 0, PSA 23.55, QED 0.31
Compound (SMILES): Cc1nc(O)c2c(ccc3[nH]c(Nc4c(Cl)cccc4Cl)nc32)c1C
InChIKey: YDEDKRCWCCZXBE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC with 1 uM ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 373.24, ALogP 5.48, HBA 4, HBD 3, PSA 73.83, QED 0.43
Compound (SMILES): Nc1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIKey: AUDMYQPWPLNCSU-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 408.46, ALogP 3.34, HBA 5, HBD 2, PSA 74.07, QED 0.51
Compound (SMILES): O=C(Nc1ccncc1)c1cccc2nc3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)[nH]cnc-3c12
InChIKey: LOMAQVXHXWZILY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 513.55, ALogP 4.35, HBA 6, HBD 2, PSA 90.04, QED 0.35
Compound (SMILES): Cn1c2nccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: GMAXIWRMMJVMOT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 550.61, ALogP 2.09, HBA 9, HBD 1, PSA 105.64, QED 0.37
Compound (SMILES): Cn1c2ccncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: NWGCADAPGOPMCR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 408.46, ALogP 3.16, HBA 6, HBD 0, PSA 50.08, QED 0.52
Compound (SMILES): C=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1
InChIKey: WHPAGCJNPTUGGD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.78, ALogP 4.63, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): COCc1nc(N2CCN(CCc3ccc(F)c(F)c3)CC2)c2c(n1)c1c(Cl)nccc1n2C
InChIKey: LVDUAUUVOUUFCK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 486.95, ALogP 3.96, HBA 7, HBD 0, PSA 59.31, QED 0.38
Compound (SMILES): Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-BWZBUEFSSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 267.24, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): Cn1c2cccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: VMVGGLFKABPLBA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 549.63, ALogP 2.7, HBA 8, HBD 1, PSA 92.75, QED 0.38
Compound (SMILES): Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1
InChIKey: GKJZEKSHCJELPL-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as inhibition of cimaterol-induced [3H]cAMP accumulation incubated for 15 mins prior to cimaterol induction measured after 5 hrs
Measurement: Kd = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 494.47, ALogP 2.32, HBA 8, HBD 4, PSA 131.86, QED 0.3
Compound (SMILES): Cc1nc2c(c(C(N)=O)c1[N+](=O)[O-])c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: MWQKYTZABMLCGO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 510.51, ALogP 2.47, HBA 9, HBD 1, PSA 136.31, QED 0.31