lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N(O)C(C)c1ccc(CC(C)C)cc1
InChIKey: HUJZZJJEIUVNDJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-1 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 235.33, ALogP 3.18, HBA 2, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C2CC(CO2)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: LQANGKSBLPMBTJ-REGKDVDGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro concentration that reduced specific binding of [3H]U-440619 to guinea pig platelet receptor, Thromboxane A2 receptor by 50%
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 350.5, ALogP 4.34, HBA 3, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(=N)N)CC2)cc1
InChIKey: MSTBTADMALYDMR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 494.6, ALogP 2.36, HBA 6, HBD 4, PSA 150.98, QED 0.26
Compound (SMILES): C=CCOC(=O)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)OCC)cc2)CC1
InChIKey: CXEBNJSSOXDRHO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 536.63, ALogP 3.79, HBA 7, HBD 2, PSA 127.41, QED 0.21
Compound (SMILES): CC1(C)CC(=O)C=C(N2CC[C@H](Oc3ccc(C(Oc4ccc5c(c4)CN(C(=N)N)CC5)C(=O)O)cc3)C2)C1
InChIKey: YISVENRARYSDOR-QBHOUYDASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 532.64, ALogP 3.87, HBA 6, HBD 3, PSA 129.18, QED 0.36
Compound (SMILES): Oc1ccc(C2=CCC[C@@H](CN3CC=C(c4ccccc4)CC3)C2)cc1
InChIKey: GHLIXCKZQCRDAX-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2L evaluated using [3H]spiperone
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 345.49, ALogP 5.37, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CN(CC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@@H](CO)c1ccccc1
InChIKey: LUHMTHZMSOUWSU-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 472.64, ALogP 4.06, HBA 6, HBD 2, PSA 73.21, QED 0.36
Compound (SMILES): Clc1ccc([C@@H]2C[C@@H](NCc3ccccc3)c3ccccc32)cc1Cl
InChIKey: FVVRXOHRSYEMTM-SIKLNZKXSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 368.31, ALogP 6.36, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): CCC[C@H]1C2CC[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: QCRUGFCHRLZVTK-HRBLRVMOSA-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 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 257.42, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): O=C(CN1CCC(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: AWOQAKSRRWIEFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 361.44, ALogP 2.95, HBA 4, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: SVFXPTLYMIXFRX-XJKSGUPXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against Dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): c1ccc2c(c1)CCC2NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: MOYKUUSYBCKGFS-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.6, ALogP 4.42, HBA 5, HBD 2, PSA 61.77, QED 0.45
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(C)=N)CC2)cc1
InChIKey: IPFYCMPFMMRMFR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 493.61, ALogP 3.46, HBA 6, HBD 3, PSA 124.96, QED 0.31
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCNCC2)cc1
InChIKey: GAHLUDHIYSFPBN-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 452.56, ALogP 2.75, HBA 6, HBD 3, PSA 109.9, QED 0.34
Compound (SMILES): CC1(CN2CCCC2)CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: HQWIOXIOBQOQJB-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): C[C@@H]1CCC[C@@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: WUQKVKRTLLTZNV-ZBFHGGJFSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): N[C@H]1C[C@@H]1c1c[nH]c2ccccc12
InChIKey: WMUNIKSCJKEXKG-SCZZXKLOSA-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 172.23, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CC(=O)O
InChIKey: QCIVCYVDUSZRHX-PXNSSMCTSA-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 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 382.46, ALogP 2.31, HBA 4, HBD 3, PSA 103.86, QED 0.74
Compound (SMILES): CNc1nc([Se]C)nc2c1ncn2C1CC(OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: REXJVHWYQWBCMG-RPKDSOFCSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 528.26
Compound (SMILES): Oc1ccc(C2=CCN(C[C@@H]3CCC=C(c4ccc(O)cc4)C3)CC2)cc1
InChIKey: VMTIAIJOJOQAEM-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2L evaluated using [3H]spiperone
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 361.49, ALogP 5.07, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CCC[C@H]1C2CC[C@H](C[C@H]1c1ccc(F)cc1)N2C
InChIKey: RRYKNJJWPDGZLY-VPSFDDGASA-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 = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 261.38, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): OC[C@@H](NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: YPEQXGWOFIAQCB-HHHXNRCGSA-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 458.61, ALogP 3.72, HBA 6, HBD 3, PSA 82, QED 0.34
Compound (SMILES): COc1ccc(-c2nccn2C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: PTHKZKTYSDDBIQ-UNMCSNQZSA-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 376.5, ALogP 3.68, HBA 5, HBD 2, PSA 51.11, QED 0.69
Compound (SMILES): N=C(N)N1CCc2ccc(OC(C(=O)O)c3ccc(OC4CCOCC4)cc3)cc2C1
InChIKey: ZLUVBHBXQYRUJC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 425.49, ALogP 2.7, HBA 5, HBD 3, PSA 118.1, QED 0.48
Compound (SMILES): COC(CCc1ccccc1)c1ccccc1OCC(O)CN(C(C)C)C(C)C
InChIKey: HOHGGHARVXUSHI-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 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 399.58, ALogP 4.87, HBA 4, HBD 1, PSA 41.93, QED 0.55
Compound (SMILES): COC(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: XCFPLLCIHJYTAQ-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 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 478.61, ALogP 4.71, HBA 5, HBD 1, PSA 45.17, QED 0.43
Compound (SMILES): COC(CCc1ccccc1)c1ccccc1OCC(O)CN1CCCCC1
InChIKey: IBROBEZGYAHQTA-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 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 383.53, ALogP 4.23, HBA 4, HBD 1, PSA 41.93, QED 0.67
Compound (SMILES): OC(COc1ccccc1C(O)CCc1ccccc1)CN1CCOCC1
InChIKey: BGSJEIFMGVDHLM-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 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 371.48, ALogP 2.42, HBA 5, HBD 2, PSA 62.16, QED 0.71
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(CC(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: XOGICLJNEFNTER-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 456.58, ALogP 5.57, HBA 3, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): C=CCC1(CN2CCCC2)CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: TXAPUWNOVLZPJI-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.37, ALogP 4.96, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): O=C1CCCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C1CN1CCCC1
InChIKey: VLCZPJCZGGIWLQ-UHFFFAOYSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.29, ALogP 3.19, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): COC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: ORVWUZVNKPDYHT-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.61, ALogP 4.12, HBA 6, HBD 2, PSA 71, QED 0.37
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC2(CC1CN1CCCC1)SCCS2
InChIKey: SGEUQNMYMXIUJI-UHFFFAOYSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.48, ALogP 4.8, HBA 4, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): O=P(O)(O)C(CCc1cccc2ccccc12)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nnn[nH]1
InChIKey: TUPJIGTXAYPCTF-BXXZMZEQSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 527.52, ALogP 5.26, HBA 6, HBD 4, PSA 137.16, QED 0.19
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNCc2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl
InChIKey: AZTLWCKQYIECGA-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 577.08, ALogP 4.17, HBA 8, HBD 5, PSA 153.03, QED 0.19
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(S(=O)(=O)NCc2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl
InChIKey: MTYPWYNHRRSEAM-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 627.12, ALogP 3.36, HBA 9, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): CN1C2CCC1CC(OC(=O)c1cc(Cl)cc3[nH]cnc13)C2
InChIKey: FIPCEHZBLRYIJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro affinity at serotonergic 5-hydroxytryptamine 4 receptor by radioligand binding assay using [3H]GR-113808 in rat striatum membranes.
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 319.79, ALogP 3, HBA 4, HBD 1, PSA 58.22, QED 0.86
Compound (SMILES): Cc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(CO)c2)c1
InChIKey: ZYLPOYUYQWAKTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 411.41, ALogP 3.01, HBA 5, HBD 2, PSA 98.21, QED 0.69
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CN3CCC2CC3)c2[nH]cnc12
InChIKey: DQYCUWJWSIVSKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro affinity at serotonergic 5-hydroxytryptamine 4 receptor by radioligand binding assay using [3H]GR-113808 in rat striatum membranes.
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 319.8, ALogP 1.62, HBA 4, HBD 3, PSA 87.04, QED 0.73
Compound (SMILES): Cc1cn2c(NC(=O)c3ccccc3)nc(-c3ccccc3)nc2n1
InChIKey: CQGMFKIUPNACMB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membranes.
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 329.36, ALogP 3.35, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc([C@H](C)NCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: MKWFGBIRLNBEPK-NRFANRHFSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 499.66, ALogP 4.7, HBA 6, HBD 3, PSA 90.87, QED 0.29
Compound (SMILES): COc1cccc2[nH]cc(C3CC3N)c12
InChIKey: SVXXIYYEEVIKRL-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 = 1528 nM (pChEMBL 5.820000171661377)
Descriptors: MW 202.26, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.78
Compound (SMILES): CC(CN)c1c[nH]c2ccccc12
InChIKey: UNUICNBHOJTXMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2A receptor using [125I]DOI as the radioligand
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 174.25, ALogP 2.23, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): COc1ccc2[nH]cc(C(C)CN)c2c1
InChIKey: PLKJXFPRSHOODN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2A receptor using [125I]DOI as the radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 204.27, ALogP 2.24, HBA 2, HBD 2, PSA 51.04, QED 0.81
Compound (SMILES): NC(=O)OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: ZHGLEKXSQXRAFZ-SANMLTNESA-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 487.61, ALogP 3.57, HBA 7, HBD 3, PSA 114.09, QED 0.32
Compound (SMILES): CCC(C)C(N)C(=O)N1CCSC1
InChIKey: WCRLBFHWFPELKW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 202.32, ALogP 0.89, HBA 3, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2cccc3ccccc23)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: LCRODOTVOLFPEA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1238.37
Compound (SMILES): CCC[C@H]1C2CC[C@H](C[C@H]1c1ccccc1)N2C
InChIKey: ZWPCJQABQGIZIQ-VPSFDDGASA-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 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 243.39, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1C2CC[C@@H]1C[C@@H](c1ccc(F)cc1)[C@H]2c1ccccc1
InChIKey: OTLCKVZWBLLFNJ-JIRNRHONSA-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 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 295.4, ALogP 4.56, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: RJRJGVKPIDBULD-SSKFGXFMSA-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 = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 452.56, ALogP 1.08, HBA 5, HBD 4, PSA 124.76, QED 0.52
Compound (SMILES): CCC[C@@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: IPIKNZJLIRMPFR-IKGGRYGDSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of purified rat kidney Neutral endopeptidase.
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 392.52, ALogP 2.28, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2Oc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: DSCSQRAZCPUSAT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 523.59, ALogP 6.24, HBA 7, HBD 2, PSA 97.06, QED 0.2
Compound (SMILES): CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: ZZLLEVLMZDJINU-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 535.6, ALogP 5.68, HBA 7, HBD 2, PSA 104.9, QED 0.2
Compound (SMILES): Cc1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)sc1C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1Cl
InChIKey: PZMBYHSWPUMKMR-FQEVSTJZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against of Caspase-1
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 641.15, ALogP 3.67, HBA 9, HBD 5, PSA 187.17, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)N(C)C
InChIKey: SKJYBEQFKWHPED-PCLSVLQBSA-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 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 529.73, ALogP 4.52, HBA 4, HBD 2, PSA 72.88, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(Cl)c2)cc1CO
InChIKey: IJECKDLUGKNGCI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 431.82, ALogP 3.35, HBA 5, HBD 2, PSA 98.21, QED 0.66
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)N(C)C
InChIKey: CZDDBZPORDXKEE-VXKWHMMOSA-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 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 409.53, ALogP 2.18, HBA 4, HBD 2, PSA 72.88, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2F)cc1CO
InChIKey: RXDPDCRGZRRYFL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 415.37, ALogP 2.84, HBA 5, HBD 2, PSA 98.21, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2Cl)cc1CO
InChIKey: DEOMPFWIGOOQMC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.82, ALogP 3.35, HBA 5, HBD 2, PSA 98.21, QED 0.66
Compound (SMILES): Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)nc1
InChIKey: YPRMCONKNHLNEC-KOSHJBKYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 444.53, ALogP 3.07, HBA 5, HBD 3, PSA 91.48, QED 0.64
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)nc2nc(-c3ccccc3)cn12
InChIKey: PSZMXLITWRKOKN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membranes.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 329.36, ALogP 3.42, HBA 5, HBD 1, PSA 72.18, QED 0.62
Compound (SMILES): COc1ccc(-c2nnn(C)n2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: QJWDDKFLDNAVJD-ICSRJNTNSA-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 378.48, ALogP 2.47, HBA 7, HBD 2, PSA 76.89, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2ccccc2C(=O)CCc2ccccc2)CC1
InChIKey: DZZBQXHAEAPAHL-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 474.6, ALogP 4.07, HBA 6, HBD 1, PSA 62.24, QED 0.42
Compound (SMILES): COC(=O)c1ccc(NCC(O)COc2ccccc2C(=O)CCc2ccccc2)cc1
InChIKey: VBNFKJNDCWHXKO-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 = 1536 nM (pChEMBL 5.809999942779541)
Descriptors: MW 433.5, ALogP 4.14, HBA 6, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): CC1(C)CCOc2ccc(-c3ccc4cc(C(=O)O)ccc4c3)cc21
InChIKey: OYWXZUTUIPXTRD-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 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 332.4, ALogP 5.27, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): CCCN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: NNNDXILSDZTFTR-QFBILLFUSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): OC[C@@H](Cc1ccccc1)NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: GDIIVCHUJPZCJM-XMMPIXPASA-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 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 458.61, ALogP 3.34, HBA 6, HBD 3, PSA 82, QED 0.34
Compound (SMILES): c1cncc(CNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: HJAWIUSYIVZTDG-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 415.55, ALogP 3.33, HBA 6, HBD 2, PSA 74.66, QED 0.46
Compound (SMILES): c1ccc(CNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)nc1
InChIKey: ONCXHNYCDVZACJ-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 415.55, ALogP 3.33, HBA 6, HBD 2, PSA 74.66, QED 0.46
Compound (SMILES): CC1(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)CCCCC1
InChIKey: OBNKQBYKPKBWOW-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 471.6, ALogP 6.37, HBA 4, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nn[nH]n1
InChIKey: QRTFQSIVRXZABU-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 435.49, ALogP 0.98, HBA 7, HBD 4, PSA 150.12, QED 0.47
Compound (SMILES): CC1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCCC#N
InChIKey: XKDFSTVBCWLGSK-LFNLJPBCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2 nM. 
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.48, ALogP 4.39, HBA 3, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2Cc2ccccc2)cc1
InChIKey: ANNPMNNWQBXABY-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 451.48, ALogP 0.07, HBA 5, HBD 4, PSA 156.89, QED 0.33
Compound (SMILES): CC(C)C[C@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: USQNMHFLEGFRCM-SQNIBIBYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of purified rat kidney Neutral endopeptidase.
Measurement: IC50 = 1655 nM (pChEMBL 5.78000020980835)
Descriptors: MW 406.55, ALogP 2.52, HBA 4, HBD 3, PSA 86.71, QED 0.58
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)F
InChIKey: BDYCFJVHARVNSQ-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 371.29, ALogP 1.14, HBA 6, HBD 2, PSA 129.85, QED 0.44
Compound (SMILES): Cn1cc[n+](COC[n+]2ccn(C)c2/C=N/O)c1/C=N/O
InChIKey: AYARUBQRJJYGCJ-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel acetylcholinesterase (AChE) activity by 50% 
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 294.32, ALogP -0.81, HBA 7, HBD 2, PSA 92.03, QED 0.32
Compound (SMILES): CC(=O)N(O)C(C)c1ccc2ccccc2c1
InChIKey: JLSBQICBTCDVGP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-1 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 229.28, ALogP 3.14, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): CN(C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@H](CO)c1ccccc1
InChIKey: NMBJRUZFPZJMHR-HHHXNRCGSA-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 458.61, ALogP 3.81, HBA 6, HBD 2, PSA 73.21, QED 0.4
Compound (SMILES): NC(=O)[C@@H]1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1
InChIKey: YTCMYWPGDYEQOR-CABCVRRESA-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 = 1200 nM (pChEMBL 5.920000076293945)
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-YJBOKZPZSA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCCN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FSUVEHUIVCMLNZ-YJBOKZPZSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FIGPOABEAKIBCL-YOEHRIQHSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CCCC[C@@H]1NC(=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)NC(=O)[C@@H](CC(C)C)NC1=O
InChIKey: JUBZJKCXKBCTEM-YKTHBSHESA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1138.34
Compound (SMILES): CC(=O)Nc1ccc(CCNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: VBZYBVZLUCGERA-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 485.64, ALogP 3.94, HBA 6, HBD 3, PSA 90.87, QED 0.32
Compound (SMILES): O=C(c1ccccc1)c1ccc(N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1
InChIKey: LJWVXKXONHTZHU-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 451.52, ALogP 5.6, HBA 4, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): CCC[C@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: IPIKNZJLIRMPFR-ULQDDVLXSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of purified rat kidney Neutral endopeptidase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.52, ALogP 2.28, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): CC1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCC#N
InChIKey: FWTRUJOYDODEHD-OAAAQFAESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Ki value determined against Opioid receptor kappa 1 using [3H]U69, 593 at the Kd concentration 0.95 nM
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.46, ALogP 4, HBA 3, HBD 1, PSA 47.26, QED 0.84
Compound (SMILES): CC1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCC#N
InChIKey: ZBXVPKYRDYUGBD-FPCQFERPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Ki value determined against Opioid receptor mu 1 using [3H]DAMGO at the Kd concentration 0.57 nM
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 298.43, ALogP 3.61, HBA 3, HBD 1, PSA 47.26, QED 0.86
Compound (SMILES): COc1ccc(CCC(N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)P(=O)(O)O)cc1OC
InChIKey: ILIMJHCKHMQEFX-JINQPTGOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 513.48, ALogP 4.33, HBA 6, HBD 4, PSA 138.46, QED 0.22
Compound (SMILES): COc1cccc(CCC(N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)P(=O)(O)O)c1OC
InChIKey: GQBWOUUDJJTOJU-QHELBMECSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 513.48, ALogP 4.33, HBA 6, HBD 4, PSA 138.46, QED 0.22
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: RFHWREWMZPGWCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 383.44, ALogP 3.58, HBA 3, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): COC(=O)CC[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(CCN(C)C)cc1
InChIKey: ZBUOTFJLJGZCTC-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 476.53, ALogP -0.4, HBA 7, HBD 2, PSA 136.56, QED 0.41
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(C)(=O)=O
InChIKey: HNWQEJPNHAGKNG-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 317.32, ALogP 0.25, HBA 6, HBD 2, PSA 129.85, QED 0.44
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1
InChIKey: VUJHWZDCLPHWMO-VIFPVBQESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against of Caspase-1
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 456.45, ALogP 0.4, HBA 8, HBD 5, PSA 187.17, QED 0.32
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCOCC2)cc1
InChIKey: BBXXWYDIKQFIFP-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 453.54, ALogP 3.18, HBA 6, HBD 2, PSA 107.1, QED 0.38
Compound (SMILES): CC(C(=O)N(C)O)c1ccc2ccccc2c1
InChIKey: HMSPAZCQILPMIK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-1 cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 229.28, ALogP 2.79, HBA 2, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CNC1CCCCC1
InChIKey: TUMXELFPWCWNDA-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 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.52, ALogP 4.16, HBA 4, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): OC[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: OTAVQVGDKQYPNZ-AREMUKBSSA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 444.58, ALogP 3.47, HBA 6, HBD 3, PSA 82, QED 0.37
Compound (SMILES): C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@@H](O)c1ccccc1
InChIKey: YXCHIJNCMZCTBW-NFQMXDRXSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 458.61, ALogP 3.86, HBA 6, HBD 3, PSA 82, QED 0.35
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-HHFWZFBSSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1385.51
Compound (SMILES): NCCC[C@H](N)C(=S)N1CCCCC1
InChIKey: YQCBQHFNXREMEK-VIFPVBQESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 215.37, ALogP 0.87, HBA 3, HBD 2, PSA 55.28, QED 0.68
Compound (SMILES): COC(=O)C1=CCCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: QXQKGNURVHRKFL-UHFFFAOYSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 425.36, ALogP 3.72, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(CNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: NFOHZLIXUIWTDY-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.61, ALogP 3.89, HBA 6, HBD 3, PSA 90.87, QED 0.34
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)on1
InChIKey: JETOFKFBJLQWCA-QMMMGPOBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.37, ALogP -0.67, HBA 9, HBD 5, PSA 213.2, QED 0.29
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1
InChIKey: ZCWWDSIBHPKSBQ-QMMMGPOBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 457.44, ALogP -0.2, HBA 9, HBD 5, PSA 200.06, QED 0.3
Compound (SMILES): O=C(c1ccccc1)c1cccc(N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)c1
InChIKey: WJNQBFIXWQMTNI-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 451.52, ALogP 5.6, HBA 4, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): O=C(NC1CCN(Cc2ccccn2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: IASYIMACMPYPDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 393.53, ALogP 3.24, HBA 4, HBD 2, PSA 65.46, QED 0.79
Compound (SMILES): COc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)c1
InChIKey: LRYVHUGMUSRZRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 422.57, ALogP 3.85, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)cc1
InChIKey: WOXZWDNEPKZBSN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 406.57, ALogP 4.15, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: BXUOVUWILQWARZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 399.89, ALogP 4.1, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): OC1c2ccccc2CCC12CCN(CCc1ccccc1)CC2
InChIKey: XKIGTQXAOLOQJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 321.46, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: HNILXFWSQHHRIL-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 424.39, ALogP 1.59, HBA 8, HBD 2, PSA 172.99, QED 0.36
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2cccnc12
InChIKey: WUJFLXKTMXBXOL-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 415.43, ALogP 2.81, HBA 6, HBD 1, PSA 130.71, QED 0.46
Compound (SMILES): O=C(O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC(CCc1cccc2ccccc12)P(=O)(O)O
InChIKey: RBOBZHFYMPJNHQ-BXXZMZEQSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 503.49, ALogP 5.46, HBA 4, HBD 4, PSA 120, QED 0.2
Compound (SMILES): N=C(N)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)O)cc2)CC1
InChIKey: ZOEBIFJKMNIWBG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 466.54, ALogP 1.88, HBA 5, HBD 5, PSA 161.98, QED 0.32