lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)c1ccccc1OCC(O)CN1CCCCC1
InChIKey: PWRSYYZDBDKVDF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 14310 nM (pChEMBL 4.840000152587891)
Descriptors: MW 291.39, ALogP 2.5, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=C(CNC1CCCC1)NC(c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: KMXSJSIRHCXWKV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 464.5, ALogP 5.68, HBA 5, HBD 2, PSA 76.66, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NN
InChIKey: GPGJLGSHJTYQOI-OALUTQOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by [3H]N,N-(Me)2-Dmt-Tic-OH displacement.
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 382.46, ALogP 0.82, HBA 5, HBD 4, PSA 121.68, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: NYKOLHPEIYBSEO-PMACEKPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by [3H]N,N-(Me)2-Dmt-Tic-OH displacement.
Measurement: Ki = 9.64 nM (pChEMBL 8.020000457763672)
Descriptors: MW 382.46, ALogP 2.01, HBA 5, HBD 2, PSA 92.86, QED 0.79
Compound (SMILES): Clc1ccc2c(NCCN3CCCC3)ccnc2c1
InChIKey: QUDXYRXTOFIIQW-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin formation
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 275.78, ALogP 3.4, HBA 3, HBD 1, PSA 28.16, QED 0.93
Compound (SMILES): Clc1ccc2c(NCCN3CCCCC3)ccnc2c1
InChIKey: DKMQJBJEDYVQCF-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin formation
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 289.81, ALogP 3.79, HBA 3, HBD 1, PSA 28.16, QED 0.93
Compound (SMILES): CC(C)(C)NCCNc1ccnc2cc(Cl)ccc12
InChIKey: HZXXJVAFDVQYSE-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin formation
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 277.8, ALogP 3.69, HBA 3, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): COc1cc2nc(N3CCN(S(=O)(=O)c4no[n+]([O-])c4-c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: UJPBTWDAEXGRQT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Partial affinity towards Alpha-1 adrenergic receptor was assessed on rat aortic strips
Measurement: Kd = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 513.54, ALogP 1.03, HBA 11, HBD 1, PSA 163.85, QED 0.37
Compound (SMILES): Clc1ccc2c(NCCN3CCOCC3)ccnc2c1
InChIKey: YWSYGJGUZGAYSR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-amidomethylcoumarin as substrate by fluorometric method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 291.78, ALogP 2.63, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): CNc1nc(Br)nc2c1ncn2C1CC(OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: LOQCGOUFFKIFMK-GQUAPUQYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of [3H]5 binding to P2Y purinoceptor 1 expressed in Sf9 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 514.17, ALogP 1.17, HBA 9, HBD 5, PSA 189.15, QED 0.26
Compound (SMILES): O=C(CCc1ccccc1)c1ccc(OCC(O)CN2CCOCC2)cc1
InChIKey: YUMSKDDWUGOWTE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 6875 nM (pChEMBL 5.159999847412109)
Descriptors: MW 369.46, ALogP 2.57, HBA 5, HBD 1, PSA 59, QED 0.69
Compound (SMILES): COc1ccc(-c2cncnc2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: XNSRMMMMRYDUFW-GMAHTHKFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 374.49, ALogP 3.74, HBA 5, HBD 2, PSA 59.07, QED 0.69
Compound (SMILES): CCC(C)C(N)C(=O)N1CCC(O)C1
InChIKey: ZWNIUMCPTYAQHR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV)
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 200.28, ALogP -0.05, HBA 3, HBD 2, PSA 66.56, QED 0.67
Compound (SMILES): CCC(C)C(N)C(=O)N1CCC1
InChIKey: ZAYUDVRLLCITKZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV)
Measurement: IC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 170.26, ALogP 0.59, HBA 2, HBD 1, PSA 46.33, QED 0.67
Compound (SMILES): NCCCCC(N)C(=O)N1CCCCCC1
InChIKey: LGMXOURXHLZXPU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 227.35, ALogP 0.85, HBA 3, HBD 2, PSA 72.35, QED 0.68
Compound (SMILES): CCC(C)C(N)C(=O)N1CC=CCC1
InChIKey: JQIKQYOPMLBMRB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 196.29, ALogP 1.15, HBA 2, HBD 1, PSA 46.33, QED 0.69
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(OCC(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: HCGLZXMFTPFYBB-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.58, ALogP 5.4, HBA 4, HBD 3, PSA 86.99, QED 0.43
Compound (SMILES): Cc1ccc([C@@H]2C[C@H]3CCC([C@@H]2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-JGUMPVPUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: IC50 = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: QMRTVBHNNKWSNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 324.43, ALogP 2.1, HBA 5, HBD 2, PSA 75.76, QED 0.75
Compound (SMILES): O=S(=O)(NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: APHNHZGDIUOAHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 478.62, ALogP 3.37, HBA 6, HBD 2, PSA 95.91, QED 0.38
Compound (SMILES): CN(Cc1ccc(S(C)(=O)=O)cc1)CC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: SRXFVJJCPAFDBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 520.7, ALogP 3.93, HBA 7, HBD 1, PSA 87.12, QED 0.34
Compound (SMILES): COc1ccc2[nH]cc(C3CC3N)c2c1
InChIKey: QAYBFLBZFYNCJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against the 5-hydroxytryptamine 1A receptor labelled with [3H]8-OH-DPAT in rat hippocampal homogenates
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 202.26, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.78
Compound (SMILES): CCCNCC(O)COc1ccc(OCc2ccccc2)cc1C(=O)CCc1ccccc1
InChIKey: XTBRTGWDWTYTTK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.58, ALogP 4.82, HBA 5, HBD 2, PSA 67.79, QED 0.27
Compound (SMILES): CC(C)(C)NCCNc1ccnc2cc(C(F)(F)F)ccc12
InChIKey: QIBCPVSLTIHMRA-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin formation
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 311.35, ALogP 4.05, HBA 3, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): O=C(CCc1ccccc1)c1cc(O)ccc1OCC(O)CN1CCCCC1
InChIKey: HNTYJJIDGXCTPP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 1727 nM (pChEMBL 5.760000228881836)
Descriptors: MW 383.49, ALogP 3.43, HBA 5, HBD 2, PSA 70, QED 0.65
Compound (SMILES): c1ccc2c(c1)CC(CN1CCN(c3ccc4c(c3)OCCO4)CC1)C2
InChIKey: CYPJMEGEBKHODC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human dopamine D1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 350.46, ALogP 2.99, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: WNUQCGWXPNGORO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2R (unknown origin) assessed as inhibition constant
Measurement: Ki = 5147 nM (pChEMBL 5.289999961853027)
Descriptors: MW 401.53, ALogP 2.16, HBA 5, HBD 1, PSA 75.87, QED 0.83
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CC[C@H](O)C[C@H]1CN1CCCC1
InChIKey: WSBAWNBRLVNTEK-GJZGRUSLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa agonist potency was determined in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.31, ALogP 2.98, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): COC(=O)/C=C1/CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: XVAYHCVKNSKOJY-VBKFSLOCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa agonist potency was determined in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 425.36, ALogP 3.72, HBA 4, HBD 0, PSA 49.85, QED 0.53
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCCCCc2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: MIRSNUJPURWAGL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]-DPCPX binding to adenosine A1 receptor (AR).
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 504.63, ALogP 4.42, HBA 7, HBD 1, PSA 106.82, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: KAJVJPLKXGLLDA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]-DPCPX binding to adenosine A1 receptor (AR).
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 519.6, ALogP 2.82, HBA 8, HBD 2, PSA 135.92, QED 0.33
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: NNCLFEXCOZZGBL-URXFXBBRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 391.52, ALogP 4.55, HBA 5, HBD 2, PSA 59.32, QED 0.65
Compound (SMILES): COc1ccc(-c2nccs2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: IEOZIHFWECPTLH-FPOVZHCZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 379.53, ALogP 4.4, HBA 5, HBD 2, PSA 46.18, QED 0.67
Compound (SMILES): CCCNCC(O)COc1ccc(O)cc1C(=O)CCc1ccccc1
InChIKey: LUTWDNUXHDYZRA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against IKr potassium channel
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.45, ALogP 2.95, HBA 5, HBD 3, PSA 78.79, QED 0.43
Compound (SMILES): O=C(NO)C1c2ccc(O)cc2CCN1S(=O)(=O)c1ccccc1
InChIKey: NOENPCOHNDAVLW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 6319 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.38, ALogP 1.19, HBA 5, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): NCCCCC(N)C(=O)N1CC=CCC1
InChIKey: PRNZLJDYWPQSQN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 211.31, ALogP 0.23, HBA 3, HBD 2, PSA 72.35, QED 0.5
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCCc2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: FBWBTGGYCPTOPB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]-DPCPX binding to adenosine A1 receptor (AR).
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 476.57, ALogP 3.64, HBA 7, HBD 1, PSA 106.82, QED 0.5
Compound (SMILES): C[C@H](Cc1ccccc1)NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: ZXUDBFQKQVOQJT-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity at human cloned 5-hydroxytryptamine 1D receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 442.61, ALogP 4.37, HBA 5, HBD 2, PSA 61.77, QED 0.4
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)CSSC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: AJWQADPZWKFFFH-XREDQXNZSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibitory activity against human Urokinase plasminogen activator receptor (uPAR) was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1169.27
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)CSSC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: ONHZALMIZAZYJQ-BRNIRTTISA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibitory activity against human Urokinase plasminogen activator receptor (uPAR) was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1153.36
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)CSSC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: IQUGXBNZGZORQN-CXIUQHLFSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibitory activity against human Urokinase plasminogen activator receptor (uPAR) was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1154.3
Compound (SMILES): NCCCC[C@@H](N)C(=S)N1CCCCC1
InChIKey: RVUZQMDEYVXHEF-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 229.39, ALogP 1.26, HBA 3, HBD 2, PSA 55.28, QED 0.55
Compound (SMILES): O=C1N[C@@H](Cc2ccc3[nH]cc(CCCN4CCC(N[C@@H](CO)c5ccccc5)CC4)c3c2)CO1
InChIKey: DQJKSFYXHBCHPB-IGKIAQTJSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 476.62, ALogP 3.54, HBA 5, HBD 4, PSA 89.62, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc([C@@H](C)NC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: WCLJFDNBKNDNOE-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity at human cloned 5-hydroxytryptamine 1D receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 485.64, ALogP 4.45, HBA 6, HBD 3, PSA 90.87, QED 0.33
Compound (SMILES): C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@H](O)c1ccccc1
InChIKey: YXCHIJNCMZCTBW-HRFSGMKKSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity at human cloned 5-hydroxytryptamine 1D receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 458.61, ALogP 3.86, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): CN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UNCBFTIAWJTNTF-WMLDXEAASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)CSSC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: IQUGXBNZGZORQN-AIMNSXGHSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibitory activity against human Urokinase plasminogen activator receptor (uPAR) was determined
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1154.3
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: UHOLHBYKSBOZSO-XCEQMXEOSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibitory activity against human Urokinase plasminogen activator receptor (uPAR) was determined
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1385.51
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: HKASPSDQZHRAHZ-LBGXDAJASA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibitory activity against human Urokinase plasminogen activator receptor (uPAR) was determined
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1238.37
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(Cc2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: WAKCZXOWEGJALQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]-DPCPX binding to adenosine A1 receptor (AR).
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 448.52, ALogP 3.05, HBA 7, HBD 1, PSA 106.82, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(CN(C)C2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: LRNNTEHAIWGXNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 485.64, ALogP 4.24, HBA 6, HBD 2, PSA 82.08, QED 0.37
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(C(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: XPXYGHABMROCKS-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 5.7, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): O=C(CCc1ccccc1)c1cc(OCc2ccccc2)ccc1OCC(O)CN1CCN(Cc2ccccc2)CC1
InChIKey: GUKJTWYUEMCIOS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 564.73, ALogP 5.64, HBA 6, HBD 1, PSA 62.24, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cc(O)c(OC)cc3C2C(=O)NO)cc1
InChIKey: AYFCYVLVRYQGME-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 408.43, ALogP 1.2, HBA 7, HBD 3, PSA 125.4, QED 0.5
Compound (SMILES): COc1cc2c(cc1O)CCN(S(=O)(=O)c1ccccc1)C2C(=O)NO
InChIKey: JOGYGVFUVCZABB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 378.41, ALogP 1.19, HBA 6, HBD 3, PSA 116.17, QED 0.54
Compound (SMILES): O=C(NO)C1c2ccc(OCc3ccccc3)cc2CCN1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: XLTGYQNRFLYPNU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 507.4, ALogP 4.37, HBA 5, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)NCc2ccccc2-c2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: VCPBMESVLZDVEY-LJAQVGFWSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 555.66, ALogP 3.86, HBA 5, HBD 3, PSA 135.43, QED 0.24
Compound (SMILES): NCCC(N)C(=O)N1CCNCC1
InChIKey: WRBYJQJHVAKNBW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 186.26, ALogP -1.91, HBA 4, HBD 3, PSA 84.38, QED 0.48
Compound (SMILES): NCCC(N)C(=O)N1CCOCC1
InChIKey: XWLBJXUNJADMJI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 187.24, ALogP -1.48, HBA 4, HBD 2, PSA 81.58, QED 0.56
Compound (SMILES): c1ccc(CCN2CCc3ccccc3C2)cc1
InChIKey: OECRBORQHDSXLD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma-1 receptor by displacing [3H]-(+) pentazocine
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 237.35, ALogP 3.29, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC1CCCN(CCCc2ccccc2)C1
InChIKey: JPOWDQIFWMJSIN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma-1 receptor by displacing [3H]-(+) pentazocine
Measurement: Ki = 5.25 nM (pChEMBL 8.279999732971191)
Descriptors: MW 217.36, ALogP 3.35, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCCN3CCC(N[C@H](C)c4ccccc4)CC3)c2c1
InChIKey: YOVRNMNYANWSRR-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 468.67, ALogP 3.96, HBA 4, HBD 3, PSA 77.23, QED 0.42
Compound (SMILES): COc1ccc(-c2ccsc2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: WCIIIOXFGGLKMU-GMAHTHKFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 378.54, ALogP 5.01, HBA 4, HBD 2, PSA 33.29, QED 0.63
Compound (SMILES): COc1ccc(Br)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: IWYYILZQWTZMBD-HKUYNNGSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 375.31, ALogP 4.04, HBA 3, HBD 2, PSA 33.29, QED 0.83
Compound (SMILES): COC[C@H](NC1CCN(CCCc2c[nH]c3ccc(Cn4cncn4)cc23)CC1)c1ccc(F)cc1
InChIKey: YSUFYQOHSFXSTE-NDEPHWFRSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.63, ALogP 4.32, HBA 6, HBD 2, PSA 71, QED 0.33
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CNCCC(c1ccccc1)c1ccccc1
InChIKey: BSYXRZZXKDWSGO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 493.65, ALogP 6.05, HBA 4, HBD 2, PSA 58.56, QED 0.17
Compound (SMILES): CN([C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21)C(C)(C)C
InChIKey: RUFGGNDBOBTWQC-LPHOPBHVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.32, ALogP 6.3, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): Nc1ccc2cc3ccccc3nc2c1
InChIKey: GHCKERHPOQWERJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5-HT3AR expressed in HEK293 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.44
Compound (SMILES): CS(=O)(=O)NC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: CQARNQWLMLZWRS-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity at human cloned 5-hydroxytryptamine 1D receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 521.69, ALogP 3.03, HBA 7, HBD 3, PSA 107.94, QED 0.28
Compound (SMILES): c1cc(CNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)co1
InChIKey: MTODVLKVNOCUCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 404.52, ALogP 3.53, HBA 6, HBD 2, PSA 74.91, QED 0.47
Compound (SMILES): c1cc(CNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)ccn1
InChIKey: QWPVIERGHLZGFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 415.55, ALogP 3.33, HBA 6, HBD 2, PSA 74.66, QED 0.46
Compound (SMILES): CN(O)C(=O)/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: GGAULBXDPJPVIZ-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of 5-lipoxygenase from human polymorphs
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 269.3, ALogP 3.34, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3C2C(=O)NO)cc1
InChIKey: OVUDWXYTKUKYAX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 468.53, ALogP 3.07, HBA 6, HBD 2, PSA 105.17, QED 0.41
Compound (SMILES): CC1CCCN(CCc2ccccc2)C1
InChIKey: CWBYHFGOUVXDNK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma-1 receptor by displacing [3H]-(+) pentazocine
Measurement: Ki = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 203.33, ALogP 2.96, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): c1ccc(CNCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: PSPDVKOFFOIORK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 428.58, ALogP 4.18, HBA 5, HBD 2, PSA 61.77, QED 0.42
Compound (SMILES): COc1ccc(-c2ccco2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: DZDZTLWCMKUMLO-REWPJTCUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 362.47, ALogP 4.54, HBA 4, HBD 2, PSA 46.43, QED 0.68
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(Cc2ccccc2)CC1
InChIKey: FLEXENSQDQMATB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 458.6, ALogP 4.06, HBA 5, HBD 1, PSA 53.01, QED 0.44
Compound (SMILES): O=C(O)c1ccc(/C=C/c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIKey: RSLQVUINGFHONZ-OWOJBTEDSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 374.48, ALogP 5.73, HBA 2, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIKey: FMXQRDBLCLYHLF-LZYBPNLTSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 388.51, ALogP 6.12, HBA 2, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): COc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: DRNWVPYRADPSNR-RQZCQDPDSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 402.53, ALogP 6.42, HBA 2, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): NC(=O)[C@H]1CC[C@@H](CN2CCCC2)N(C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: UMUDYAVGHCJDAV-GJZGRUSLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa 1 agonist potency was determined in vitro using rabbit vas deferens (LVD) preparation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.33, ALogP 2.72, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): CC(C)N[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: MSLSPRSRIMVUAY-MAUKXSAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CC(=O)c1ccc(OCC(O)CN2CCCCC2)cc1
InChIKey: GGTKFZXPSSVDSD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 277.36, ALogP 2.11, HBA 4, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4ccnc4)cc23)CC1)c1ccccc1
InChIKey: MIEAXBUEPZRDHB-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 427.6, ALogP 5.1, HBA 4, HBD 2, PSA 48.88, QED 0.41
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cncn4)cc23)CC1)c1ccccc1
InChIKey: IYKHNVFYEXEGFE-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 444.58, ALogP 3.47, HBA 6, HBD 3, PSA 82, QED 0.37
Compound (SMILES): NC(N)c1ccccc1
InChIKey: DYFXGORUJGZJCA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding Affinity to Thrombin
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 122.17, ALogP 0.6, HBA 2, HBD 2, PSA 52.04, QED 0.54
Compound (SMILES): O=C(NO)C1c2ccc(O)cc2CCN1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: QMIAXILIKVOPKK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 417.27, ALogP 2.49, HBA 5, HBD 3, PSA 106.94, QED 0.53
Compound (SMILES): NCCC(N)C(=O)N1CCCCC1
InChIKey: RKBKYSFKXFKBBM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 185.27, ALogP -0.33, HBA 3, HBD 2, PSA 72.35, QED 0.63
Compound (SMILES): c1ccc(CCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: QCVDHRLSVUSYNT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma-1 receptor by displacing [3H]-(+) pentazocine
Measurement: Ki = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 281.4, ALogP 2.84, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(CC)[C@H]1C2
InChIKey: UBWZQILFMCCHFE-PZJWPPBQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit acetylcholinesterase isolated from human erythrocytes
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 344.5, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CCCC[C@H]1C2CC[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: BGNPBRDPWFXAKX-KAKFPZCNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 271.45, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C2COC(C2)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: DJKDIKIDYDXHDD-REGKDVDGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radiolabeled U44069 from human TXA2 receptor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 350.5, ALogP 4.34, HBA 3, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): COC(=O)[C@H]1CC[C@@H](CN2CCCC2)N(C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: UVAZBXTWYSTSOF-HOTGVXAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa 1 agonist potency was determined in vitro using rabbit vas deferens (LVD) preparation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 413.35, ALogP 3.41, HBA 4, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CC2(CC[C@H]1CN1CCCC1)OCCO2
InChIKey: NPBLSUKEFKYGMO-INIZCTEOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa 1 agonist potency was determined in vitro using rabbit vas deferens (LVD) preparation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.35, ALogP 3.37, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): O=C1CC[C@@H](CN2CCCC2)N(C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: JOEMGACWLKVQLY-AWEZNQCLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa 1 agonist potency was determined in vitro using rabbit vas deferens (LVD) preparation
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 369.29, ALogP 3.19, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: VFBRUMHJLLKXHR-DYYFJMCXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at MOR
Measurement: Ki = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 501.67, ALogP 3.92, HBA 4, HBD 3, PSA 95.66, QED 0.58
Compound (SMILES): NC(CO)C(=O)N1CCCCC1
InChIKey: KMUUSRQJGFFSCI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 172.23, ALogP -0.68, HBA 3, HBD 2, PSA 66.56, QED 0.58
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(CCc4ccccc4)CC3)[nH]n2)cc1
InChIKey: YCDXELFFFUYKMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 365.91, ALogP 5.15, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3C2C(=O)NO)cc1
InChIKey: ZJOQXNGTEXFLLO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 15020 nM (pChEMBL 4.820000171661377)
Descriptors: MW 378.41, ALogP 1.19, HBA 6, HBD 3, PSA 116.17, QED 0.54
Compound (SMILES): c1ccc(CCCN2CCc3ccccc3C2)cc1
InChIKey: YICFJECQPLJNKZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma-1 receptor by displacing [3H]-(+) pentazocine
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 251.37, ALogP 3.68, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): NC(=O)[C@H]1CCC[C@@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: ICAWTAHWBSSMPY-WMLDXEAASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa 1 agonist potency was determined in vitro using rabbit vas deferens (LVD) preparation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.33, ALogP 2.87, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): Nc1nc(I)nc2c1ncn2C1CC(OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: FOLHZLOARGJPNX-KCNSGJITSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of [3H]5 binding to P2Y purinoceptor 1 expressed in Sf9 cells
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 547.14, ALogP 0.55, HBA 9, HBD 5, PSA 203.14, QED 0.19
Compound (SMILES): OC[C@H](Cc1ccccc1)NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: GDIIVCHUJPZCJM-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity at human cloned 5-hydroxytryptamine 1D receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 458.61, ALogP 3.34, HBA 6, HBD 3, PSA 82, QED 0.34
Compound (SMILES): CC(CO)(NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: MZHNHIDJANIPQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity at human cloned 5-hydroxytryptamine 1D receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 458.61, ALogP 3.64, HBA 6, HBD 3, PSA 82, QED 0.36
Compound (SMILES): C[C@@H](O)[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: AMZZHMUOOCFWEG-HRFSGMKKSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 458.61, ALogP 3.86, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): CC(C)N(CC(O)COc1ccccc1C(O)CCc1ccccc1)C(C)C
InChIKey: DNWOJSUBWJDTES-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 1741 nM (pChEMBL 5.760000228881836)
Descriptors: MW 385.55, ALogP 4.21, HBA 4, HBD 2, PSA 52.93, QED 0.61
Compound (SMILES): O=C(CCc1cccc2ccccc12)c1ccccc1OCC(O)CN1CCCCC1
InChIKey: ABTCTTLEGJUQEQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 417.55, ALogP 4.88, HBA 4, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): COc1cccc(N2CCN(CC(O)COc3ccccc3C(=O)CCc3ccccc3)CC2)c1
InChIKey: UQZZDTTUUIAATR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 474.6, ALogP 4.07, HBA 6, HBD 1, PSA 62.24, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1CCC[C@@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: NAOJWBQWHLDXAK-YJBOKZPZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa 1 agonist potency was determined in vitro using rabbit vas deferens (LVD) preparation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 413.35, ALogP 3.55, HBA 4, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): COC(=O)[C@H]1CCC[C@@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: NAOJWBQWHLDXAK-MAUKXSAKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa 1 agonist potency was determined in vitro using rabbit vas deferens (LVD) preparation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.35, ALogP 3.55, HBA 4, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): NCCC(N)C(=O)N1CCSC1
InChIKey: APYOOIUFSQLAQV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 189.28, ALogP -0.8, HBA 4, HBD 2, PSA 72.35, QED 0.61
Compound (SMILES): NCCCC(N)C(=O)N1CCSC1
InChIKey: UUHJOLDDPKIPEA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 203.31, ALogP -0.41, HBA 4, HBD 2, PSA 72.35, QED 0.65
Compound (SMILES): NCCCCC(N)C(=O)N1CCSC1
InChIKey: OIOCYLDAIBUSNI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 217.34, ALogP -0.02, HBA 4, HBD 2, PSA 72.35, QED 0.63
Compound (SMILES): NCC[C@H](N)C(=S)N1CCCCC1
InChIKey: ALLDYTANIHEESG-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 201.34, ALogP 0.48, HBA 3, HBD 2, PSA 55.28, QED 0.65
Compound (SMILES): CN(C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@@H](CO)c1ccccc1
InChIKey: NMBJRUZFPZJMHR-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity at human cloned 5-hydroxytryptamine 1D receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 458.61, ALogP 3.81, HBA 6, HBD 2, PSA 73.21, QED 0.4
Compound (SMILES): CN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: SVFXPTLYMIXFRX-BBRMVZONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): COC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: COUOPYDUWJXPLJ-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 476.6, ALogP 4.26, HBA 6, HBD 2, PSA 71, QED 0.36
Compound (SMILES): N=C(N)N1CCc2ccc(OC(C(=O)O)c3ccc(OC4CCNCC4)cc3)cc2C1
InChIKey: HCJIEHZVOZHTOR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.5, ALogP 2.27, HBA 5, HBD 4, PSA 120.9, QED 0.41
Compound (SMILES): CC(=O)c1ccccc1OCC(O)CN1CCC(O)(c2ccccc2)CC1
InChIKey: SCAHBNXOKPAADX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 3197 nM (pChEMBL 5.5)
Descriptors: MW 369.46, ALogP 2.61, HBA 5, HBD 2, PSA 70, QED 0.73