lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: BIAFEJMLZNVRCH-JFXHSDHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 697.55, ALogP 6.96, HBA 6, HBD 0, PSA 57.61, QED 0.14
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(C2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: YRZRPGJWDWZLMN-JVFAEYSFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 668.55, ALogP 8.67, HBA 5, HBD 0, PSA 37.3, QED 0.14
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)Cc1ccccc1
InChIKey: NWWXLBFKXXOEOP-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 299.39, ALogP 2.06, HBA 4, HBD 2, PSA 83.47, QED 0.57
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: YPLGVMIJHPJLRA-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 335.43, ALogP 3.07, HBA 4, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(C2NCC(O)C2O)oc1C
InChIKey: HQEANUUDGAQVBA-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-Fucosidase of bovine epididymis expressed as Ki
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 255.27, ALogP 0.13, HBA 6, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1cc(C2NCC(O)C2O)oc1C
InChIKey: JMGMYORMUHCVGM-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-Fucosidase of bovine epididymis expressed as Ki
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 282.34, ALogP 0.44, HBA 5, HBD 3, PSA 85.94, QED 0.75
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: OKUPGFDLSGBQRZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 483.67, ALogP 6.2, HBA 6, HBD 3, PSA 92.78, QED 0.41
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccccc2)c2cccc(F)c2)cc1F
InChIKey: QPLCEYNIPVOVMI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibitory activity against human GABA transporter-1 (hGAT1)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.54, ALogP 5.08, HBA 4, HBD 1, PSA 59, QED 0.43
Compound (SMILES): CCOCCOCCOCCOCCCCOCC1OC(CC(=O)N(C(C)C(=O)NCC(=O)OC)C(CCC(=O)O)C(=O)O)C(O)C(O)C1O
InChIKey: ZQYHEEPJBNLUJE-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Compound was tested in a cell-free SLe-polyacrylamide glycoconjugate binding assay (assay B) in P-selectin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 726.77, ALogP -2.07, HBA 15, HBD 6, PSA 266.38, QED 0.04
Compound (SMILES): Cc1oc(C2NCC(O)C2O)cc1C(=O)NC(C)C
InChIKey: VHRUAYMCMAKGDX-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory concentration against alpha-L-Fucosidase of bovine epididymis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.31, ALogP 0.09, HBA 5, HBD 4, PSA 94.73, QED 0.62
Compound (SMILES): O=C(O)CCNC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
InChIKey: JJZXSGSWLVQWHL-GGAORHGYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against matrix metalloprotease-1
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 581.11, ALogP 2.73, HBA 6, HBD 6, PSA 173.93, QED 0.12
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)Cc1cccc2ccccc12
InChIKey: ZASQBLZNVJGQGV-RLPBTFTISA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vitro binding affinity for Luteinizing hormone releasing hormone receptor from rat pituitary cells, expressed as negative logarithm of the equilibrium dissociation constant
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 1106.34
Compound (SMILES): COc1ccc(-c2sccc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: WKFAPPOSXXQWIJ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was evaluated for inhibition of tubulin polymerization
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.45, ALogP 4.39, HBA 7, HBD 1, PSA 74.22, QED 0.59
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)Cc1cccc2ccccc12
InChIKey: XEEAYLMXOWIVKA-AWKBQQJLSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vitro binding affinity for Luteinizing hormone releasing hormone receptor from rat pituitary cells, expressed as negative logarithm of the equilibrium dissociation constant
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1067.3
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)Cc1cccc2ccccc12
InChIKey: TVAIWKOCVAYXMG-YFSJYYLMSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vitro binding affinity for Luteinizing hormone releasing hormone receptor from rat pituitary cells, expressed as negative logarithm of the equilibrium dissociation constant
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1117.36
Compound (SMILES): CCCC1C(=O)CC[C@@H](C)[C@@H](CCc2cccnc2)OC(=O)[C@@H]2CCCN(C2)C(=O)C(O)CC[S+]([O-])CC[C@@H](OC)C[C@@H](C)CC(=O)N1C
InChIKey: XYGYIBMZWDIBCG-SPAJHYMYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FK506 binding protein 12 was determined
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 705.96, ALogP 4.11, HBA 9, HBD 1, PSA 149.4, QED 0.34
Compound (SMILES): Cc1c2cc(c(C)[n+]1-c1ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)CCCCCCCCC2.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UTVSLTWGWRNBMS-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant evaluated for the inhibition of human CA I (Carbonic anhydrase I)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 550.75, ALogP 3.71, HBA 7, HBD 2, PSA 135.99, QED 0.46
Compound (SMILES): Cc1c(-c2ccccc2)cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NKVYJIUBXBSTFE-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant evaluated for the inhibition of human CA I (Carbonic anhydrase I)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 516.65, ALogP 2.86, HBA 7, HBD 2, PSA 135.99, QED 0.38
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3c(-c4ccccc4)cccc3-c3ccccc3)cc2)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UUUJIJRPADHFGP-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant evaluated for the inhibition of human CA I (Carbonic anhydrase I)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.67, ALogP 3.6, HBA 7, HBD 2, PSA 135.99, QED 0.3
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)CCc1cccc2ccccc12
InChIKey: FWZNBFRUQRZVOL-UJTYELPRSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vitro binding affinity for Luteinizing hormone releasing hormone receptor from rat pituitary cells, expressed as negative logarithm of the equilibrium dissociation constant
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1047.31
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: DPDLLWHIDCKKEA-VOIYBZDDSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vitro binding affinity for Luteinizing hormone releasing hormone receptor from rat pituitary cells, expressed as negative logarithm of the equilibrium dissociation constant
Measurement: Ki = 0.0182 nM (pChEMBL 10.739999771118164)
Descriptors: MW 1452.51
Compound (SMILES): CC(C)Nc1nc(Cl)c(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: XDNNQWBDYFHHSY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 511.97, ALogP 2.26, HBA 8, HBD 6, PSA 189.21, QED 0.14
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: YYORXFZSDAHEEC-HHHXNRCGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.59, ALogP 4.83, HBA 2, HBD 2, PSA 65.2, QED 0.4
Compound (SMILES): C[N+]1(C)CCC2(CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O2.[I-]
InChIKey: FBPHTHKZWFXRBN-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was tested for inhibiting [3H]pirenzepine Binding to Muscarinic receptor (M1) receptor in Rat Cortex Homogenates
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 338.43, ALogP 3.07, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): NC(=O)CN[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OXQZXDGLSIMETJ-LITSAYRRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 706.56, ALogP 7.15, HBA 5, HBD 3, PSA 87.82, QED 0.16
Compound (SMILES): CCCC(NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)C)C(=O)O
InChIKey: RTPFGRHZMOLMJM-DQEKOYEXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 566.7, ALogP 3.43, HBA 5, HBD 5, PSA 167.42, QED 0.28
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N(C)C2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JBKANADLNPFWIK-XVDWRUNBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 739.63, ALogP 8.13, HBA 6, HBD 0, PSA 57.61, QED 0.12
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)Nc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QKYWAGUMOSICDJ-BJSJXSMNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 719.55, ALogP 7.98, HBA 6, HBD 1, PSA 66.4, QED 0.11
Compound (SMILES): NC(=O)CNC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OXQZXDGLSIMETJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 706.56, ALogP 7.15, HBA 5, HBD 3, PSA 87.82, QED 0.16
Compound (SMILES): NC(=O)CN[C@@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OXQZXDGLSIMETJ-UHSQPCAPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 706.56, ALogP 7.15, HBA 5, HBD 3, PSA 87.82, QED 0.16
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)cn2c(CC(=O)NC(=O)CC(O)C(CC3CCCCC3)NC(=O)C(CC(C)C)NCc3ccccn3)nnc12
InChIKey: QFBCRFJNIHWTMF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 710.92, ALogP 4.98, HBA 10, HBD 4, PSA 163.5, QED 0.12
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cccnc3)C(=O)N[C@@H](CC3CCCCC3)C(O)C3CCCCC3)nnc12
InChIKey: PNOBZWGOSSILRU-AGZWOZCOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 622.86, ALogP 7.11, HBA 7, HBD 2, PSA 105.3, QED 0.17
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: DHQPHHROSYZCMG-JFXHSDHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 713.55, ALogP 6.2, HBA 7, HBD 0, PSA 66.84, QED 0.15
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCCCC2CO)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QZJRHSQLPCOJGA-OJZPPULMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 741.6, ALogP 6.71, HBA 7, HBD 1, PSA 77.84, QED 0.14
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCCC(O)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: MSMBJZMONMUMMG-MLYMZAKTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 727.57, ALogP 6.32, HBA 7, HBD 1, PSA 77.84, QED 0.16
Compound (SMILES): CCCCC1(CCCC)C(=O)N2CC(C)=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc3ccc(C(N)=O)cc3)N2C1=O
InChIKey: OEICJAAEQYKDMK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its binding affinity to the thrombin
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 624.78, ALogP 1.91, HBA 7, HBD 4, PSA 185, QED 0.08
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIKey: URSUMOWUGDXZHU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.35, ALogP 3.49, HBA 6, HBD 0, PSA 67.13, QED 0.71
Compound (SMILES): Oc1ccc2[nH]cc(/C=N/Nc3ncc[nH]3)c2c1
InChIKey: JQSXLHFJQDVRNF-FRKPEAEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity against 5-hydroxytryptamine 1A receptor in pig cortex using [3H]8-OH-DPAT
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 241.25, ALogP 2.04, HBA 4, HBD 4, PSA 89.09, QED 0.42
Compound (SMILES): COc1cccc(N2CNC(=O)C23CCN(C2Cc4cccc5cccc2c45)CC3)c1
InChIKey: KYEGXXGTSVOJRL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-orphanin FQ from human OrphaninFQ (hOFQ) receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.52, ALogP 3.87, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CC=C4C=C(P(O)O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: GHWLNWTTXZKARD-TWZMENRJSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Apparent inhibition constant towards human Steroid 5-alpha-reductase type I
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 447.6, ALogP 6, HBA 3, HBD 2, PSA 60.77, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: SEOZMPNXZVQBEG-DXGWLMACSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1562.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: KCNLGYFTBSIWQS-NLJQFQTLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1520.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ARWXYGYFYAGVTR-XUDDDVGMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 1520.66
Compound (SMILES): CCCCC(CC(=O)NO)[S+]([O-])c1ccccc1
InChIKey: SQIUCETXNXHTSW-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 269.37, ALogP 2.25, HBA 3, HBD 2, PSA 72.39, QED 0.45
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIKey: DWXVAXFBBBGUFA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 515.02, ALogP 3.82, HBA 6, HBD 4, PSA 125.89, QED 0.19
Compound (SMILES): CCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: KXVRFOUPYGRXIC-GXVKRBOLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 634.62, ALogP 4.71, HBA 4, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): CC(C)CC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: UMUBKBMZZJHJOB-LQLVQKTKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 648.64, ALogP 4.96, HBA 4, HBD 5, PSA 143.63, QED 0.22
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3cscc3C)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: ZAEOZDAGQGSXMD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 488.72, ALogP 6.99, HBA 6, HBD 2, PSA 66.76, QED 0.44
Compound (SMILES): Cc1cccc(C(C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): Cc1nc(CCC2(C(C)C)CC(=O)C(Sc3cc(C)c(CO)cc3C(C)(C)C)=C(O)O2)cs1
InChIKey: JHIRCATXJUVPBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 489.7, ALogP 6.39, HBA 7, HBD 2, PSA 79.65, QED 0.47
Compound (SMILES): Cc1cnc(CCC2(C(C)C)CC(=O)C(Sc3cc(C)c(CO)cc3C(C)(C)C)=C(O)O2)s1
InChIKey: YNMQUQPPNUZRTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 489.7, ALogP 6.39, HBA 7, HBD 2, PSA 79.65, QED 0.47
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC
InChIKey: DCSUBABJRXZOMT-RBBKRZOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel transfected in CHO cells by automated patch clamp assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CC=C1C=C(C(=O)O)CCC12C
InChIKey: PGQNOHQIBCQWIM-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Apparent inhibition constant towards human Steroid 5-alpha-reductase type 2
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 270.33, ALogP 3.24, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): CCCn1c(=O)c2nc(/C(C)=C/c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: IWXKUXALKRWMSW-BUHFOSPRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 352.44, ALogP 3.27, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): COc1ccc2c(C(O)c3ccc(OC)c(O)c3)c(-c3cc(OC)c(OC)c(OC)c3)sc2c1
InChIKey: VBWXJYSVCUTWOQ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was evaluated for inhibition of tubulin polymerization
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 482.55, ALogP 5.4, HBA 8, HBD 2, PSA 86.61, QED 0.35
Compound (SMILES): COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)CCS2)cc1O
InChIKey: HQPCUXVHWJFLED-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was evaluated for inhibition of tubulin polymerization
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 374.46, ALogP 4.43, HBA 6, HBD 1, PSA 57.15, QED 0.81
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)Cc1cccc2ccccc12
InChIKey: PPAWZQYAWBUTMH-MDZSNGBUSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vitro binding affinity for Luteinizing hormone releasing hormone receptor from rat pituitary cells, expressed as negative logarithm of the equilibrium dissociation constant
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1033.28
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)CCc1cccc2ccccc12
InChIKey: DQRRYRQAOSFVHU-HRIYKSKUSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vitro binding affinity for Luteinizing hormone releasing hormone receptor from rat pituitary cells, expressed as negative logarithm of the equilibrium dissociation constant
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1120.37
Compound (SMILES): CCC(C)C1C(=O)CC[C@@H](C)[C@@H](CCc2cccnc2)OC(=O)[C@@H]2CCCN(C2)C(=O)C(=O)CCSCC[C@@H](OC)C[C@@H](C)CC(=O)N1C
InChIKey: NKSCHHPCLSMAOM-KKNKVTNBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FK506 binding protein 12 was determined
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 701.97, ALogP 5.55, HBA 9, HBD 0, PSA 123.18, QED 0.28
Compound (SMILES): O=C(C[C@@H](CCCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: ZWZXXDZMSDNWNF-IZLXSDGUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.254 nM (pChEMBL 9.600000381469727)
Descriptors: MW 521.7, ALogP 4.73, HBA 4, HBD 4, PSA 107.53, QED 0.15
Compound (SMILES): COc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
InChIKey: AAMWPNSLYMJRGM-IAPPQJPRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 537.7, ALogP 4.34, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(-c3ccc(OC)c(O)c3)sc2c1
InChIKey: GGRHSLQJYQUKGH-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was evaluated for inhibition of tubulin polymerization
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 480.54, ALogP 5.55, HBA 8, HBD 1, PSA 83.45, QED 0.33
Compound (SMILES): CC12CCC(P(O)O)=CC1=CCc1cc(Cl)ccc12
InChIKey: WSQFYQIDRSNWBE-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Apparent inhibition constant towards human Steroid 5-alpha-reductase type I
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 294.72, ALogP 4.05, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): CCCCC(CC(=O)NO)[S+]([O-])c1ccc2ccccc2c1
InChIKey: WDHVZJMIULXIBY-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 319.43, ALogP 3.4, HBA 3, HBD 2, PSA 72.39, QED 0.47
Compound (SMILES): CCCCC(CC(=O)NO)[S+]([O-])c1cccc(OC)c1
InChIKey: BZSUCQFRJMFRIV-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 299.39, ALogP 2.26, HBA 4, HBD 2, PSA 81.62, QED 0.44
Compound (SMILES): CCCCC(CC(=O)NO)[S+]([O-])c1ccc(OC)cc1
InChIKey: XRLJRQHJRLKTJB-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 299.39, ALogP 2.26, HBA 4, HBD 2, PSA 81.62, QED 0.44
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(CO)s3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: GDWWRDOMWBIOBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 504.71, ALogP 6.17, HBA 7, HBD 3, PSA 86.99, QED 0.4
Compound (SMILES): CCCc1nc(-c2ccccc2)cn2c(CC(=O)N[C@@H](CC3CCCCC3)C(O)C3CCCCC3)nnc12
InChIKey: QLTWQIALNCTIMZ-PKMDPOOCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 517.72, ALogP 5.68, HBA 6, HBD 2, PSA 92.41, QED 0.36
Compound (SMILES): CSCCC(NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(=O)O
InChIKey: XUXCOWLSMHJSSY-OTQGITMZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 585.77, ALogP 3.58, HBA 5, HBD 5, PSA 143.63, QED 0.26
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(=O)O
InChIKey: AVDKZALHMMWCNH-MFDHTJENSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 567.73, ALogP 4.01, HBA 4, HBD 5, PSA 143.63, QED 0.26
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)NC(Cc1c[nH]cn1)C(=O)O
InChIKey: BGEFPQTXZJNKSN-NYTDMIIGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 607.76, ALogP 3.43, HBA 5, HBD 6, PSA 172.31, QED 0.18
Compound (SMILES): COc1cccc2c1CC=C1C=C(P(O)O)CCC12C
InChIKey: ODGCDJXQGZVWFY-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Apparent inhibition constant towards human Steroid 5-alpha-reductase type I
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 290.3, ALogP 3.41, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): COC(=O)CC(=O)Nc1cccc(COc2ccc(C(C)=O)c(OC)c2)c1
InChIKey: DEVNKUKDMGWNIK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 371.39, ALogP 2.98, HBA 6, HBD 1, PSA 90.93, QED 0.44
Compound (SMILES): CCCCCC(=O)c1ccc(OCc2cccc(NC(=O)CC(=O)OC)c2)cc1O
InChIKey: XIILPCKCSLFILZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 413.47, ALogP 4.24, HBA 6, HBD 2, PSA 101.93, QED 0.25
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN(C)C
InChIKey: IYUGSTOVFNGBBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 271.75, ALogP 1.22, HBA 4, HBD 2, PSA 67.59, QED 0.79
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ccccn3)c2c(=O)n1Cc1ccnc(C)c1
InChIKey: VPJCBXGDKLNHRF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) isolated from canine lung
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 582.61, ALogP 4.6, HBA 11, HBD 0, PSA 123.89, QED 0.22
Compound (SMILES): CCCn1c(=O)c2c(nc(CCc3ccccc3)n2C)n(CCC)c1=O
InChIKey: HVKHTNALHRWGJB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 354.45, ALogP 2.5, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): CCC(CC)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
InChIKey: BNIJJJRESBVRNB-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity against H1N9 Influenza A Neuraminidase.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 350.42, ALogP 1.84, HBA 5, HBD 4, PSA 110.1, QED 0.57
Compound (SMILES): O=C(C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: FCKWIYZMPDIGLV-FTJBHMTQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 493.65, ALogP 3.95, HBA 4, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(F)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: XQSIQJLWCRJICL-VPUSJEBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 525.67, ALogP 4.47, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CN(C)CCCCNC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
InChIKey: QCHJWCBHICZTTP-VPUSJEBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against matrix metalloprotease-1
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 608.22, ALogP 3.59, HBA 6, HBD 5, PSA 139.87, QED 0.09
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCCCCN2CCOCC2)cc1
InChIKey: RHQDIPUHXQNFIY-IHLOFXLRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against matrix metalloprotease-1
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 629.84, ALogP 3.02, HBA 7, HBD 5, PSA 149.1, QED 0.09
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: IFYWDMCNZLKIPX-XAJUAYCZSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vitro binding affinity for Luteinizing hormone releasing hormone receptor from rat pituitary cells, expressed as negative logarithm of the equilibrium dissociation constant
Measurement: Ki = 0.4571 nM (pChEMBL 9.34000015258789)
Descriptors: MW 1024.28
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)COc1cccc2ccccc12
InChIKey: GXGJRCZJKRJBEX-JMYQLIFYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vitro binding affinity for Luteinizing hormone releasing hormone receptor from rat pituitary cells, expressed as negative logarithm of the equilibrium dissociation constant
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1032.21
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCc1cccc2ccccc12
InChIKey: LHDAVEHXXAYDKT-YFSHTKBMSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vitro binding affinity for Luteinizing hormone releasing hormone receptor from rat pituitary cells, expressed as negative logarithm of the equilibrium dissociation constant
Measurement: Ki = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1041.26
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1
InChIKey: PWDGTQXZLNDOKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 320.38, ALogP -0.01, HBA 7, HBD 2, PSA 132.11, QED 0.81
Compound (SMILES): Cc1cc(C(C)(C)C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: BDAIEWMPSNKUEP-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant evaluated for the inhibition of human CA I (Carbonic anhydrase I)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 524.71, ALogP 3.17, HBA 7, HBD 2, PSA 135.99, QED 0.49
Compound (SMILES): COc1cccc2c1CC=C1C=C(C(=O)O)CCC12C
InChIKey: OKMSHTCIAGRGNM-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Apparent inhibition constant towards human Steroid 5-alpha-reductase type I
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 270.33, ALogP 3.24, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)c1ccc(Br)cc1
InChIKey: JKKBPRKOAWXEMP-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.26, ALogP 2.68, HBA 4, HBD 2, PSA 83.47, QED 0.58
Compound (SMILES): CCOCCCNC(=O)CN1CCN(CCC(/C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N/OC)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PDGGHHMVDHHHGY-JSKGAOECSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 729.59, ALogP 6.88, HBA 7, HBD 1, PSA 75.63, QED 0.08
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N(C(C)C)C(C)C)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CTKCHHDEEFCGOT-OJZPPULMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 727.62, ALogP 7.99, HBA 6, HBD 0, PSA 57.61, QED 0.11
Compound (SMILES): O=C(O)CCC(C(=O)O)N(C(=O)CC1OC(CO)C(O)C(O)C1O)C(CCC(=O)O)C(=O)NCC(=O)O
InChIKey: DLFZNKOERJSXQP-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Compound was tested in a cell-free SLe-polyacrylamide glycoconjugate binding assay (assay B) in P-selectin
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 538.46, ALogP -4.2, HBA 11, HBD 9, PSA 288.76, QED 0.1
Compound (SMILES): N=C(N)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
InChIKey: IRNYFKBSAARAHR-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity against H1N9 Influenza A Neuraminidase.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.32, ALogP -0.46, HBA 5, HBD 6, PSA 159.97, QED 0.32
Compound (SMILES): CC(=O)N(CCCCN=C(N)N)C1CCC(N(CCc2c[nH]c3ccccc23)C(C)=O)CC1
InChIKey: HIPKOCIWMSCDNI-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Binding affinity towards mouse Melanocortin 1 receptor (mMC1R) using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.62, ALogP 2.77, HBA 3, HBD 3, PSA 120.81, QED 0.29
Compound (SMILES): COc1ccc(C(=O)c2ccsc2-c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: NLLGQHSWAVVWME-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was evaluated for inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 400.45, ALogP 4.39, HBA 7, HBD 1, PSA 74.22, QED 0.59
Compound (SMILES): CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCc3ccccn3)C(C)C)nnc12
InChIKey: RBOBSWNSXTXCCX-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 731.95, ALogP 6.05, HBA 10, HBD 3, PSA 160.18, QED 0.1
Compound (SMILES): CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)N3CCOCC3)C(C)C)nnc12
InChIKey: SVXGRTDZJUZDQA-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 710.92, ALogP 5.2, HBA 10, HBD 2, PSA 147.73, QED 0.17
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCN1CCOCC1)[C@H](CCCc1ccccc1)CP(=O)(O)O
InChIKey: PENUYKDCGZXPRG-RPBOFIJWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.
Measurement: Ki = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 537.64, ALogP 2.71, HBA 5, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): COC(=O)CC(=O)Nc1ccccc1COc1ccc(C(C)=O)c(O)c1
InChIKey: YFTHCNPLPMXVDB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 357.36, ALogP 2.68, HBA 6, HBD 2, PSA 101.93, QED 0.45
Compound (SMILES): COC(=O)CC(=O)Nc1cccc(COc2ccc(C(C)=O)c(F)c2)c1
InChIKey: XLOYPGFCGATBTE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 25530 nM (pChEMBL 4.590000152587891)
Descriptors: MW 359.35, ALogP 3.11, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): COc1c(C(C)=O)c(Oc2ccc(Oc3c(C(C)=O)c(OC)c4ccoc4c3OC)c(C)c2C)c(OC)c2occc12
InChIKey: XIKLFMTXFFIOEE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 574.58, ALogP 7.82, HBA 10, HBD 0, PSA 115.8, QED 0.15
Compound (SMILES): CCCCCC(=O)c1ccc(OCc2cccc(NC(=O)CCC(=O)OC)c2)cc1O
InChIKey: RXEAXPIXEHZBRM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.5, ALogP 4.63, HBA 6, HBD 2, PSA 101.93, QED 0.29
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc(COc2ccc(C(C)=O)c(OC)c2)c1
InChIKey: UTHPDRSEYHBHEN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 385.42, ALogP 3.37, HBA 6, HBD 1, PSA 90.93, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cn1c(Cc2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)C(=O)c1nccs1
InChIKey: VCHDSLCNSXYYJG-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 621.17, ALogP 3.23, HBA 9, HBD 5, PSA 167.88, QED 0.06
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3cncs3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: YGYQJZBZPDQUPC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 475.68, ALogP 6.08, HBA 7, HBD 2, PSA 79.65, QED 0.51
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3cscn3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: MPCPFKGFYBYJGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 475.68, ALogP 6.08, HBA 7, HBD 2, PSA 79.65, QED 0.51
Compound (SMILES): COC(=O)CNC(=O)C(CCC(=O)O)N(C(=O)CC1OC(CO)C(O)C(O)C1O)C(CCC(=O)O)C(=O)O
InChIKey: GYELQCSEDSGFCK-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Compound was tested in a cell-free SLe-polyacrylamide glycoconjugate binding assay (assay B) in P-selectin
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 552.49, ALogP -4.11, HBA 12, HBD 8, PSA 277.76, QED 0.09
Compound (SMILES): COc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JWBVNSRNJDQUGY-NAKRPHOHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against matrix metalloprotease-1
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 601.77, ALogP 3.57, HBA 6, HBD 4, PSA 164.89, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccc(Cl)cc2)CC(=O)O)cc1
InChIKey: LMZDADMPZWYRMS-SQHAQQRYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 606.18, ALogP 4.22, HBA 5, HBD 4, PSA 155.66, QED 0.24
Compound (SMILES): COc1ccc(C(O)c2ccsc2-c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: GPRXMZJLDTWHDH-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was evaluated for inhibition of tubulin polymerization
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 402.47, ALogP 4.24, HBA 7, HBD 2, PSA 77.38, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)C(O)c2ccccc2)cc1)C(=O)NC1(C(=O)N[C@@H]2CCCC[C@@H]2C(N)=O)CCCCC1
InChIKey: SDCAWGVNUSRVNS-IRXIUDEYSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 640.72, ALogP 3.17, HBA 6, HBD 6, PSA 187.92, QED 0.19
Compound (SMILES): CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCN3CCOCC3)C(C)C)nnc12
InChIKey: BLFUASLRZDWGFS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 753.99, ALogP 4.79, HBA 11, HBD 3, PSA 159.76, QED 0.13
Compound (SMILES): CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCN)C(C)C)nnc12
InChIKey: VWEJKKZJZMBHBR-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 683.9, ALogP 4.41, HBA 10, HBD 4, PSA 173.31, QED 0.13