lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2c(Cc3ccccc3)c[nH]c2c(=O)[nH]1
InChIKey: ZBEJFMQAPZKPCM-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 240.27, ALogP 1.42, HBA 3, HBD 3, PSA 87.56, QED 0.63
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(CCCC3CCNCC3)sc2s1
InChIKey: PKYSZSSSDKLPDK-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 536.7, ALogP 2.84, HBA 8, HBD 4, PSA 137.49, QED 0.3
Compound (SMILES): O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1
InChIKey: JZRMBDHPALEPDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 in the presence of 20uM ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 322.75, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N\O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: RNZIUDLOJHVHLZ-VYIQYICTSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Apparent binding constant for Retinoic acid receptor beta in HeLa cellGAL-4 transactivation assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.51, ALogP 6.11, HBA 3, HBD 2, PSA 69.89, QED 0.32
Compound (SMILES): CCC(=O)NCCc1c(O)ccc2ccc(OC)cc12
InChIKey: SNXLZSRHWXWEIU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 273.33, ALogP 2.62, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): CC(C)c1cccc(NC(=N)Nc2cccc(C(C)C)c2)c1
InChIKey: CJTFFAPMDBAOOA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 295.43, ALogP 5.39, HBA 1, HBD 3, PSA 47.91, QED 0.52
Compound (SMILES): CC(C)c1ccccc1NC(=N)Nc1ccccc1C(C)C
InChIKey: KCNBAUKGODRNGM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 295.43, ALogP 5.39, HBA 1, HBD 3, PSA 47.91, QED 0.52
Compound (SMILES): Cc1ccc(NC(=N)Nc2ccc(C)cc2)cc1
InChIKey: FXQVBOJLSKRNLL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazocine from Sigma opioid receptor type 2 of rat liver
Measurement: Ki = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CC[C@@](N)(Cc3ccccc3)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: NWOQIRFJPVZJGI-SQOFIBOVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The compound was tested in vitro for inhibitory activity against Coagulation factor X
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.47, ALogP -1.05, HBA 5, HBD 5, PSA 148.77, QED 0.32
Compound (SMILES): CS(=O)(=O)NC1(Cc2ccccc2)CCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O.O=C(O)C(F)(F)F
InChIKey: PUJRWDWKOSLKBP-BSFVCREISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The compound was tested in vitro for inhibitory activity against Coagulation factor X
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 480.59, ALogP -1.07, HBA 6, HBD 5, PSA 168.92, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(F)cccc1F
InChIKey: TWRURKGAWDEAGJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 372.38, ALogP 3.47, HBA 5, HBD 3, PSA 105.82, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Br
InChIKey: CYJBQAMTIYIBGY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 449.74, ALogP 4.61, HBA 5, HBD 3, PSA 105.82, QED 0.53
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=C(F)F)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: YAOCMPZJJFLOJV-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Apparent binding constant for Retinoic acid receptor beta in HeLa cellGAL-4 transactivation assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 420.5, ALogP 7.54, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): COc1ccc2[nH]c3cnccc3c2c1
InChIKey: OIKFIPOMXWTXJJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 2.72, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1cccc(Cl)c1Cl
InChIKey: XAMVWASPGSOCIU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 405.29, ALogP 4.5, HBA 5, HBD 3, PSA 105.82, QED 0.58
Compound (SMILES): Cc1cccc(NC(=N)Nc2cccc(C)c2)c1
InChIKey: RIAXXCQKICATHW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): N=C(Nc1ccccc1)Nc1ccccc1
InChIKey: OWRCNXZUPFZXOS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 211.27, ALogP 3.15, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(C(Cc2ccc[n+]([O-])c2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1
InChIKey: MUJXHYBPLVXRLY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected with hERG voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 456.49, ALogP 4.46, HBA 5, HBD 1, PSA 78.52, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)csc2Br)cc1
InChIKey: QCBWOUQUDIILOW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 497.39, ALogP 4.03, HBA 6, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)ccc(Cl)c1Cl
InChIKey: QRWYSOZFHKXHIF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 439.73, ALogP 5.15, HBA 5, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N/N)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: BZKPZJRFQBJMJF-WEMUOSSPSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Apparent binding constant for Retinoic acid receptor beta in HeLa cellGAL-4 transactivation assay
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 400.52, ALogP 5.6, HBA 3, HBD 2, PSA 75.68, QED 0.34
Compound (SMILES): Cc1cc(C)c(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c(C)c1
InChIKey: SMLFOSIGUQORAV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 378.48, ALogP 4.12, HBA 5, HBD 3, PSA 105.82, QED 0.62
Compound (SMILES): Cc1cc(C)cc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: OSGFIMXOHVZTAR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.45, ALogP 3.81, HBA 5, HBD 3, PSA 105.82, QED 0.64
Compound (SMILES): Cc1cccc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1C
InChIKey: DHGWCHIUBOKFPY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 364.45, ALogP 3.81, HBA 5, HBD 3, PSA 105.82, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: HYZDHISHDZBYBQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.48, ALogP 2.15, HBA 6, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: MTWKPLOOPDPZCJ-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of rat liver mitochondrial carnitine palmitoyltransferase 1 using [14C]palmitoyl-CoA radioligand
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 392.61, ALogP 2.04, HBA 4, HBD 1, PSA 86.3, QED 0.3
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1cnc(N2CCN(CCCCCNC3=Nc4ccccc4OC3)CC2)nc1
InChIKey: PEFHSZRCGSBBHK-WLHGVMLRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human D4 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 380.5, ALogP 2.48, HBA 7, HBD 1, PSA 65.88, QED 0.74
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: IMKDKHQDFFLOKK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501, ALogP 4.45, HBA 6, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1CCCCC1C(=O)NO)C(N)=O
InChIKey: LOSBOHMHLCTYGM-XKGSQUFQSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99MA2
Assay: Activity against membrane bound rat aminopeptidase P
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 354.41, ALogP -0.72, HBA 5, HBD 4, PSA 141.83, QED 0.38
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3cccc(C(F)(F)F)c3)n2)cc1)C(=O)O
InChIKey: CKRAIKBZLALRCB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human PPAR delta receptor in CV-1 cell was determined
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.44, ALogP 4.8, HBA 6, HBD 1, PSA 94.68, QED 0.46
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3cccc(OCCN4CCOCC4)c3)CC2)cc1
InChIKey: DDHYHOSBNZTEDO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 575.73, ALogP 2.89, HBA 9, HBD 2, PSA 117.64, QED 0.21
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(CCCCCNC3=Nc4ccccc4OC3)CC2)nc1
InChIKey: WAKHASOSXSRMRC-WLHGVMLRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human D4 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.51, ALogP 3.09, HBA 6, HBD 1, PSA 52.99, QED 0.75
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(CCCNC3=Nc4ccccc4OC3)CC2)nc1
InChIKey: IRJWRVXIZNQJBA-WLHGVMLRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human D4 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 351.45, ALogP 2.31, HBA 6, HBD 1, PSA 52.99, QED 0.84
Compound (SMILES): CC(C)CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: CXFQYPXLXLPGNM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.6, ALogP 3.43, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCNCC1
InChIKey: HHLQXXSIVVEBOY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.88, ALogP 2.53, HBA 6, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1CCCC1S)C(N)=O
InChIKey: JFWDWFXCGCCNKI-XEAZBWPWSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43895
Assay: Inhibition against membrane bound monkey aminopeptidase P
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 313.42, ALogP 0.07, HBA 4, HBD 3, PSA 92.5, QED 0.64
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3cccc(Cl)c3)n2)cc1)C(=O)O
InChIKey: CLIIVOYEMGCLGO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human PPAR delta receptor in CV-1 cell was determined
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.89, ALogP 4.43, HBA 6, HBD 1, PSA 94.68, QED 0.51
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(OCCN4CCCCC4)cc3)CC2)cc1
InChIKey: GQEYBNSJJQDDLY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 573.76, ALogP 4.04, HBA 8, HBD 2, PSA 108.41, QED 0.21
Compound (SMILES): CC(Oc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1)c1ccc2ccccc2n1
InChIKey: QNXSCUVJFCVBHE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 601.21, ALogP 9.58, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1cnc(N2CCN(CCCCNC3=Nc4ccccc4OC3)CC2)nc1
InChIKey: YOTBRGBBWUDEHV-WLHGVMLRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human D4 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 366.47, ALogP 2.09, HBA 7, HBD 1, PSA 65.88, QED 0.79
Compound (SMILES): COc1cc(OC)cc(C(=O)OCc2ccc3nc(N)nc(N)c3c2)c1
InChIKey: XGAGATVAXMREQY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from Toxoplasma gondii
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.37, ALogP 2.17, HBA 8, HBD 2, PSA 122.58, QED 0.67
Compound (SMILES): COc1ccc(C(=O)OCc2ccc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: NOYMHRHEOMACPO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from Toxoplasma gondii
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.39, ALogP 2.18, HBA 9, HBD 2, PSA 131.81, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCCc3ccccc3)CC2)cc1
InChIKey: FTWZRZIOCFAVKU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.54, ALogP 2.44, HBA 6, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCCOc3ccccc3)CC2)cc1
InChIKey: FBLQAKOTTHGGBJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.54, ALogP 2.28, HBA 7, HBD 2, PSA 105.17, QED 0.34
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(OC)cc3)CC2)cc1
InChIKey: NAXMTMYDSBOGMZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 476.6, ALogP 3.19, HBA 7, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCCC)CC2)cc1
InChIKey: HUTRBECWDORHKF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 412.55, ALogP 2.78, HBA 6, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CC)CC2)cc1
InChIKey: WRYYVCSFLUPFIQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.5, ALogP 2, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): Cc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)cc12
InChIKey: RBTQWIMQKBKIOV-ZCNNSNEGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT induced [35S]GTP-gamma-S, binding at human cloned 5-HT 1A receptors.
Measurement: Ki = 8.75 nM (pChEMBL 8.0600004196167)
Descriptors: MW 434.61, ALogP 5.7, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): COc1ccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)cc2c1OC
InChIKey: IYVOISDYTHXCOF-OTWHNJEPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT induced [35S]GTP-gamma-S, binding at human cloned 5-HT 1A receptors.
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 480.63, ALogP 5.41, HBA 6, HBD 2, PSA 66.95, QED 0.35
Compound (SMILES): C[C@@H]1C[C@@H](c2cc3cc(F)ccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: VXBBUYIZAQUAJB-UWVAXJGDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT induced [35S]GTP-gamma-S, binding at human cloned 5-HT 1A receptors.
Measurement: Ki = 16.71 nM (pChEMBL 7.78000020980835)
Descriptors: MW 438.57, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): C[C@H]1C[C@@H](c2cc3cc(F)ccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: VXBBUYIZAQUAJB-ZWOKBUDYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT induced [35S]GTP-gamma-S, binding at human cloned 5-HT 1A receptors.
Measurement: Ki = 16.48 nM (pChEMBL 7.78000020980835)
Descriptors: MW 438.57, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCCOc3ccccc3)CC2)cc1
InChIKey: WWVKBGIBCFSFOJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 490.62, ALogP 3.45, HBA 7, HBD 2, PSA 105.17, QED 0.27
Compound (SMILES): Nc1nc(N)c2cc(COC(=O)c3ccccc3)ccc2n1
InChIKey: SJYUOOBTFJKJBO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from Toxoplasma gondii
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 294.31, ALogP 2.15, HBA 6, HBD 2, PSA 104.12, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCc3ccccc3)CC2)cc1
InChIKey: KASLMAICRUMQME-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.52, ALogP 2.05, HBA 6, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): Nc1nc(N)c2cc(C(=O)OCc3ccccc3)ccc2n1
InChIKey: KJKDXBKWHQYTKA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from Toxoplasma gondii
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 294.31, ALogP 2.15, HBA 6, HBD 2, PSA 104.12, QED 0.72
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1nc(N)c2cc(COC(=O)c3ccccc3)cnc2n1
InChIKey: KSNYSAKMIOCBMX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from Toxoplasma gondii
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 295.3, ALogP 1.55, HBA 7, HBD 2, PSA 117.01, QED 0.7
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2oc3cc(O)ccc3c12
InChIKey: BBBAWACESCACAP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in yeast cells
Measurement: EC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 284.22, ALogP 2.81, HBA 6, HBD 3, PSA 104.04, QED 0.46
Compound (SMILES): Nc1nc(N)c2cc(CO)ccc2n1
InChIKey: PPNGJOWRIQGLBC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from Toxoplasma gondii
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 190.21, ALogP 0.29, HBA 5, HBD 3, PSA 98.05, QED 0.6
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2c1)c1ccccc1
InChIKey: UPIGGXVTJQLGAV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from Toxoplasma gondii
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 279.35, ALogP 2.43, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): Nc1nc(N)c2cc(COC(=O)Cc3ccccc3)ccc2n1
InChIKey: REYPJOXTPDRLEY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from Toxoplasma gondii
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 308.34, ALogP 2.08, HBA 6, HBD 2, PSA 104.12, QED 0.72
Compound (SMILES): Cc1ccc(CN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)CC2)cc1
InChIKey: GWQPVXKPORBEIM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 529.06, ALogP 4.54, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): Nc1nc(N)c2cc(COC(=O)c3ccc(C(=O)O)cc3)ccc2n1
InChIKey: DOWMVOLSMAPVBX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from Toxoplasma gondii
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.32, ALogP 1.85, HBA 7, HBD 3, PSA 141.42, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HDCXQTPVTAIPNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 369.42, ALogP 1.15, HBA 5, HBD 3, PSA 135.43, QED 0.74
Compound (SMILES): COc1ccc(CN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)CC2)cc1
InChIKey: WZTNVCMELDPHHH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 531.03, ALogP 4.45, HBA 7, HBD 2, PSA 105.17, QED 0.33
Compound (SMILES): COc1ccc(C(=O)OCc2ccc3nc(N)nc(N)c3c2)cc1OC
InChIKey: PYIMSHDBFPNQOM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from Toxoplasma gondii
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 354.37, ALogP 2.17, HBA 8, HBD 2, PSA 122.58, QED 0.67
Compound (SMILES): O=C(O)CCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: NEBOPDYAXPDYHQ-LURJTMIESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 215.21, ALogP -0.07, HBA 3, HBD 2, PSA 94.91, QED 0.68
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: ATFPFLNWBZIBTJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.59, ALogP 3.58, HBA 6, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: NYBGUTIMRHCTPX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 515.46, ALogP 4.49, HBA 6, HBD 2, PSA 95.94, QED 0.29
Compound (SMILES): COc1ccc2cc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)sc2c1
InChIKey: CLBIXESACWOVRD-SXLOBPIMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT induced [35S]GTP-gamma-S, binding at human cloned 5-HT 1A receptors.
Measurement: Ki = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(-c3ccco3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: JZKQUJKQSKTEON-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 440.52, ALogP 3.26, HBA 6, HBD 2, PSA 99.85, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(-c4ccccn4)cc3)CC2)cc1
InChIKey: UYOSMJLYSRXRLI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.57, ALogP 3.07, HBA 7, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): C[C@@H]1C[C@H](c2cc3cc(F)ccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: VXBBUYIZAQUAJB-HLIPFELVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT induced [35S]GTP-gamma-S, binding at human cloned 5-HT 1A receptors.
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 438.57, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): C[C@H]1C[C@H](c2cc3cc(F)ccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: VXBBUYIZAQUAJB-QKLQHJQFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT induced [35S]GTP-gamma-S, binding at human cloned 5-HT 1A receptors.
Measurement: Ki = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 438.57, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): COc1cccc2sc([C@@H]3C[C@H]4CC[C@@H](C3)N4C[C@H](O)COc3cccc4[nH]ccc34)cc12
InChIKey: KABCJYIMLUDARM-HAGHYFMRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 462.62, ALogP 5.54, HBA 5, HBD 2, PSA 57.72, QED 0.38
Compound (SMILES): CCC(CC)Oc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: KHORRYDPPCADSY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460.6, ALogP 3.57, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: GRIAZRCYPXFJJF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  44092 nM (pChEMBL 4.355999946594238)
Descriptors: MW 333.41, ALogP 2.57, HBA 4, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): C[C@H]1C[C@H](c2cc3cc(Cl)ccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: BGZIQVATPJECEV-QKLQHJQFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT induced [35S]GTP-gamma-S, binding at human cloned 5-HT 1A receptors.
Measurement: Ki = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 455.02, ALogP 6.04, HBA 4, HBD 2, PSA 48.49, QED 0.37
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O
InChIKey: VXQMBLUFKRQEEZ-ITWBUVANSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99MA2
Assay: Activity against membrane bound rat aminopeptidase P
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 477.59, ALogP -1.2, HBA 7, HBD 4, PSA 159.06, QED 0.37
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(CCc1ccccc1)C(=O)O)C(N)=O
InChIKey: WNNJXDIQECNRGK-XRJCJLGXSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99MA2
Assay: Activity against membrane bound rat aminopeptidase P
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 347.42, ALogP 0.53, HBA 4, HBD 3, PSA 112.73, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(-c4cccs4)cc3)CC2)cc1
InChIKey: RHTOEITZKIINCY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.62, ALogP 3.74, HBA 7, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3cccc(OC)c3)CC2)cc1
InChIKey: ZBDXZEGIXHCDMC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 476.6, ALogP 3.19, HBA 7, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): CC(C)C[C@H](N)[C@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: PDGQBIYMLALKTR-BJDJZHNGSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99MA2
Assay: Activity against membrane bound rat aminopeptidase P
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 328.41, ALogP -1.3, HBA 5, HBD 4, PSA 138.75, QED 0.46
Compound (SMILES): c1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: CGDLXUGHZUDIDJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 342.43, ALogP 5.58, HBA 4, HBD 2, PSA 53.6, QED 0.45
Compound (SMILES): C[C@H]1C[C@H](c2cc3cccc(F)c3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: YBWIVXPYNCSJKS-SCTDSRPQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT induced [35S]GTP-gamma-S, binding at human cloned 5-HT 1A receptors.
Measurement: Ki = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 438.57, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): C[C@H]1C[C@H](c2cc3ccc(F)cc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: GOYJQBUTBBQPFC-HQRMLTQVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT induced [35S]GTP-gamma-S, binding at human cloned 5-HT 1A receptors.
Measurement: Ki = 7.45 nM (pChEMBL 8.130000114440918)
Descriptors: MW 438.57, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): C[C@H]1C[C@H](c2cc3c(F)cccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: KEZUWXKXXJLJQP-KSZLIROESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT induced [35S]GTP-gamma-S, binding at human cloned 5-HT 1A receptors.
Measurement: Ki = 4.88 nM (pChEMBL 8.3100004196167)
Descriptors: MW 438.57, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): CC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1NCCN1CCN(c2ccccc2F)CC1
InChIKey: DUFHNVVBRSIXJN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human cloned alpha-1D-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 449.53, ALogP 3.02, HBA 7, HBD 1, PSA 70.47, QED 0.56
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: NRYJUVLALBJESR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human cloned alpha-1D-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 3.92 nM (pChEMBL 8.40999984741211)
Descriptors: MW 510.04, ALogP 3.94, HBA 8, HBD 1, PSA 79.7, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1CS[C@H](c2ccccc2O)N1C(=O)CCS
InChIKey: BSHDUMDXSRLRBI-JOYOIKCWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 313.4, ALogP 1.74, HBA 5, HBD 3, PSA 77.84, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(C)C)CC2)cc1
InChIKey: IEGOFALJZJPJJD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 356.44, ALogP 1.22, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): CCCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: DTPBPOWGEIFZGM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 466.99, ALogP 4.05, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: AUWOIDNULNLPBA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.93, ALogP 3.27, HBA 6, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): CN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: WUWBMHSDQYCLTI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.91, ALogP 2.88, HBA 6, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): C[C@H]1C[C@H](c2cc3ccccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: RHSFODFYAUATPZ-SXLOBPIMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 420.58, ALogP 5.39, HBA 4, HBD 2, PSA 48.49, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCNc2c(C(=O)C(C)C)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: KSGSACNIXHZDNP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human cloned alpha-1D-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 489.62, ALogP 3.53, HBA 8, HBD 1, PSA 79.7, QED 0.46
Compound (SMILES): CCC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: AKVBPIBFLBXBAR-CPJSRVTESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 531.67, ALogP 5.65, HBA 5, HBD 0, PSA 52.57, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccccc2)c1C
InChIKey: SLBYWDJLJLBXGV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 328.39, ALogP 3.76, HBA 4, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1cnc(N2CCN(CCCNC3=Nc4ccccc4OC3)CC2)nc1
InChIKey: SRPARXJRVCCTLF-WLHGVMLRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human D4 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 352.44, ALogP 1.7, HBA 7, HBD 1, PSA 65.88, QED 0.83
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC(NCCc3cncn3C2)C1=O
InChIKey: OBXLXUGOZZWQOW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of Farnesyltransferase in PSN-1 cells at 10 pM
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 449.51, ALogP 4, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: ZGDKVKUWTCGYOA-URGPHPNLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 557.53, ALogP 4.85, HBA 5, HBD 0, PSA 72.08, QED 0.22
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: MWFBMGWABXFCCK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 342.42, ALogP 0.83, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C3CCCCCCC3)CC2)cc1
InChIKey: GJICTISPMDMSQH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 424.56, ALogP 2.92, HBA 6, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCOc3ccccc3)CC2)cc1
InChIKey: GMRJGTBNERTZIB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.6, ALogP 3.06, HBA 7, HBD 2, PSA 105.17, QED 0.29
Compound (SMILES): Cc1cc2cc(Nc3ncnc4cc(-c5ccccc5)sc34)ccc2[nH]1
InChIKey: BHQDAUJABYYOCH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.45, ALogP 5.89, HBA 4, HBD 2, PSA 53.6, QED 0.42
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(CCCNC3=Nc4ccccc4OC3)CC2)cc1
InChIKey: NVCRIXCAAFFZDG-WLHGVMLRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human D4 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 350.47, ALogP 2.91, HBA 5, HBD 1, PSA 40.1, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCCNC2=Nc3ccccc3OC2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: AEHHITPXKWKWPS-WLHGVMLRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human D4 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.49, ALogP 2.92, HBA 6, HBD 1, PSA 49.33, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: LVCOTAHRPAKKNR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human cloned alpha-1D-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 461.57, ALogP 2.89, HBA 8, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCOc3ccccc3)CC2)cc1
InChIKey: YJOSMOCGEMCNLK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.51, ALogP 1.89, HBA 7, HBD 2, PSA 105.17, QED 0.48
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: NZQDJXSJXCVXAN-FCZNNESMSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99MA2
Assay: Activity against membrane bound rat aminopeptidase P
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 633.77, ALogP -2.19, HBA 9, HBD 7, PSA 217.26, QED 0.12
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChIKey: ZYJRZXLEYLLWOL-QZWWFDLISA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition against cytosolic Aminopeptidase P from human heart.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.47, ALogP -0.62, HBA 5, HBD 3, PSA 129.96, QED 0.6
Compound (SMILES): CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: RVMPLOSJMIQORE-FUAAEJBOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.68, ALogP 6.1, HBA 3, HBD 2, PSA 74.6, QED 0.52
Compound (SMILES): O=c1c2oc3ccc(O)cc3c2oc2cc(O)cc(O)c12
InChIKey: KELRLBNDSOSKDN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effective dose in metallothionein-II using metallothionein assay
Measurement: ED50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 284.22, ALogP 2.81, HBA 6, HBD 3, PSA 104.04, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): Cc1oc(C2CCCCC2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: OYRNUVYEOVJEPD-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of PPARgamma agonist from human PPAR gamma receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.57, ALogP 6.12, HBA 5, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CCOCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIKey: ONCDSJSLWNCDLA-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of L-762,745 from Fibrinogen Receptor of human platelets by flow cytometry
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 517.7, ALogP 2.03, HBA 8, HBD 4, PSA 133.83, QED 0.3
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Concentration required for blocking [14C]glutamate uptake in COS-1 cells expressing human Excitatory amino acid transporter 1
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIKey: JJNSORDALXSHNX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human cloned alpha-1D-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 34.45 nM (pChEMBL 7.460000038146973)
Descriptors: MW 413.52, ALogP 1.92, HBA 8, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCNc2cc(C)nn(C)c2=O)CC1
InChIKey: COXFKNBPMUTWPD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human cloned alpha-1D-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 17.69 nM (pChEMBL 7.75)
Descriptors: MW 357.46, ALogP 1.33, HBA 7, HBD 1, PSA 62.63, QED 0.84