lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)NCCc1c(O)ccc2ccc(OC)cc12
InChIKey: SNXLZSRHWXWEIU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human Melatonin receptor type 1A expressed in CHO cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 273.33, ALogP 2.62, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): N=C(NO)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N/O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: CVCBZRCJISTSIN-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki < 0.01 nM (pChEMBL 11)
Descriptors: MW 622.73, ALogP 3.47, HBA 7, HBD 7, PSA 178.73, QED 0.06
Compound (SMILES): Cc1ccccc1/N=C(/N)Nc1ccccc1[N+](=O)[O-]
InChIKey: HDNIUAIJRAGUOR-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 270.29, ALogP 2.96, HBA 3, HBD 2, PSA 93.55, QED 0.39
Compound (SMILES): CNc1ccc(-c2cn3ccccc3n2)cc1
InChIKey: POPKEMGAZDABEZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant against [125I]-7 (TZDM) binding to Amyloid beta 1-40 aggregates
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 223.28, ALogP 3.04, HBA 3, HBD 1, PSA 29.33, QED 0.72
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: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
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: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 295.43, ALogP 5.39, HBA 1, HBD 3, PSA 47.91, QED 0.52
Compound (SMILES): CC(C)(C)c1ccccc1NC(=N)Nc1ccccc1C(C)(C)C
InChIKey: LKSZNNRJMOTSDY-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 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 323.48, ALogP 5.74, HBA 1, HBD 3, PSA 47.91, QED 0.49
Compound (SMILES): Cc1ccc(NC(=N)Nc2ccc(C)cc2)cc1
InChIKey: FXQVBOJLSKRNLL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of guinea pig brain
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1(C(=O)NCC(C)(C)c2ccccn2)CCc2[nH]c3ccccc3c2C1
InChIKey: XCQNPVHAMGSDLP-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 565.76, ALogP 6.95, HBA 3, HBD 4, PSA 98.91, QED 0.19
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested in vitro for inhibitory activity against Coagulation factor II
Measurement: IC50 = 1375 nM (pChEMBL 5.860000133514404)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested in vitro for inhibitory activity against Coagulation factor II
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 449.74, ALogP 4.61, HBA 5, HBD 3, PSA 105.82, QED 0.53
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)C1c1cccc([N+](=O)[O-])c1
InChIKey: FQFGMDQGECLGSQ-FCDQGJHFSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Blockade of calcium-evoked contractions in depolarized aortic strips
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 527.51, ALogP 3.19, HBA 10, HBD 1, PSA 165.71, QED 0.26
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)C1c1ccccc1[N+](=O)[O-]
InChIKey: QHCVQPSLZJKTHW-FCDQGJHFSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Blockade of calcium-evoked contractions in depolarized aortic strips
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 527.51, ALogP 3.19, HBA 10, HBD 1, PSA 165.71, QED 0.26
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Apparent binding constant against Retinoic acid receptor alpha in HeLa cell GAl-4 transactivation assay
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
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: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 198.22, ALogP 2.72, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1ccncc1
InChIKey: INRHIERIYYTNDP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 322.75, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1cccc(Cl)c1Cl
InChIKey: XAMVWASPGSOCIU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.29, ALogP 4.5, HBA 5, HBD 3, PSA 105.82, QED 0.58
Compound (SMILES): COC(=O)C(Cc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: HRYAUFQZYPUPRQ-GSKVRARBSA-N
Target: Rhizopuspepsin (SINGLE PROTEIN), Rhizopus microsporus var. chinensis
UniProt: P06026
Assay: Inhibition of Rhizopus chinensis pepsin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 618.82, ALogP 2.5, HBA 7, HBD 5, PSA 162.93, QED 0.16
Compound (SMILES): COC(=O)Nc1cc(Cl)cc2c3cc[nH]cc-3nc12
InChIKey: RCYUTPVYVQNZRS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 275.69, ALogP 3.5, HBA 3, HBD 2, PSA 67.01, QED 0.71
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: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): Cc1ccc2c(C=O)c(O)c(O)c(C(C)C)c2c1
InChIKey: IRZGFNNJSDSKMZ-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Compound was tested for binding activity to human serum albumin (HSA)
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 244.29, ALogP 3.5, HBA 3, HBD 2, PSA 57.53, QED 0.63
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]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 211.27, ALogP 3.15, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): Cc1ccc(NC(C(=O)CCc2ccncc2)c2ccccc2C)c(F)c1
InChIKey: YGOJLLDUOTYDMI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 362.45, ALogP 5.19, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): CC(C)(O)c1ccc(C(Cc2ccc[n+]([O-])c2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1
InChIKey: MUJXHYBPLVXRLY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity was determined against human Phosphodiesterase 4 isoform using a construct representing the common region of spliced variants expressed as a GST-fusion protein in Sf 9 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 497.39, ALogP 4.03, HBA 6, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): Cc1cccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)c1C
InChIKey: KBZHONVGLLJDPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 376.5, ALogP 4.13, HBA 4, HBD 0, PSA 34.47, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)ccc(Cl)c1Cl
InChIKey: QRWYSOZFHKXHIF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Apparent binding constant against Retinoic acid receptor alpha in HeLa cell GAl-4 transactivation assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 400.52, ALogP 5.6, HBA 3, HBD 2, PSA 75.68, QED 0.34
Compound (SMILES): N=C(N)NCCC1N=C(c2ccccc2)c2cc(N(Cc3ccccc3)Cc3ccccc3)ccc2N(CCCN=C(N)N)C1=O
InChIKey: DGXFHHXPNBOWCF-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Compound was assayed for binding against the human Bradykinin receptor B2 expressed in CHO cells
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 615.79, ALogP 3.98, HBA 5, HBD 5, PSA 162.21, QED 0.09
Compound (SMILES): NCCCC[C@H](C(=O)NCc1ccc(CN)cc1)n1cccc1C(=O)NC(Cc1ccccc1)c1ccccc1
InChIKey: SACDCLOKTWFPQB-BDCODIICSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Compound was assayed for binding against the human Bradykinin receptor B2 expressed in CHO cells
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 537.71, ALogP 4.65, HBA 5, HBD 4, PSA 115.17, QED 0.18
Compound (SMILES): c1ccc(CNCCCNCCCCNCCCNCc2ccccc2)cc1
InChIKey: CNCQKPGLZYJPGE-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei TryR assessed as inhibition constant
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 382.6, ALogP 3.31, HBA 4, HBD 4, PSA 48.12, QED 0.32
Compound (SMILES): Cc1cc(C)c(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c(C)c1
InChIKey: SMLFOSIGUQORAV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 364.45, ALogP 3.81, HBA 5, HBD 3, PSA 105.82, QED 0.64
Compound (SMILES): CCc1cc(-c2cc[nH]n2)c(O)cc1OCCCCCOc1ccc(CC(=O)O)cc1
InChIKey: KWUMRXVBZAVSDQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]Leukotriene B4 binding to human PMN
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 424.5, ALogP 4.6, HBA 5, HBD 3, PSA 104.67, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: HYZDHISHDZBYBQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.48, ALogP 2.15, HBA 6, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): O=C([C@@H]1C2CCC(C2)N1C(=O)[C@@H]1C[C@@H]1c1ccccc1)N1CCCC1
InChIKey: AFALJWHSZQXCIX-JIARVOFWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 338.45, ALogP 2.79, HBA 2, HBD 0, PSA 40.62, QED 0.85
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, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: In vitro inhibition of [14C]palmitoyl-CoA and carnitine binding to carnitine palmitoyltransferase I of rat heart mitochondria
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.61, ALogP 2.04, HBA 4, HBD 1, PSA 86.3, QED 0.3
Compound (SMILES): Cc1ccc(Br)cc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: XFMGYOLEYYPMEY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 410.09, ALogP 3.62, HBA 4, HBD 1, PSA 72.2, QED 0.84
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1cnc(N2CCN(CCCCCNC3=Nc4ccccc4OC3)CC2)nc1
InChIKey: PEFHSZRCGSBBHK-WLHGVMLRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at cloned human D3 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 1811 nM (pChEMBL 5.739999771118164)
Descriptors: MW 380.5, ALogP 2.48, HBA 7, HBD 1, PSA 65.88, QED 0.74
Compound (SMILES): CCCCCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: KUVJCFZJLDGYQR-LFBFJMOVSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 575.75, ALogP 2.57, HBA 6, HBD 5, PSA 168.72, QED 0.17
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: IMKDKHQDFFLOKK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
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), Homo sapiens
UniProt: O43895
Assay: Inhibition against membrane bound monkey aminopeptidase P
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Peroxisome proliferator activated receptor gamma receptor in CV-1 cell was determined
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at cloned human D3 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at cloned human D3 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki > 7900 nM (pChEMBL 5.1020002365112305)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
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 human aminopeptidase P
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 313.42, ALogP 0.07, HBA 4, HBD 3, PSA 92.5, QED 0.64
Compound (SMILES): c1nc(Nc2ccc3[nH]ccc3c2)c2sccc2n1
InChIKey: NBQRNBQWWDPYMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 266.33, ALogP 3.92, HBA 4, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1CCCCNC1=O)C(C)C
InChIKey: HRASMEVMOOSBQO-VMXMFDLUSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 517.63, ALogP 0.77, HBA 6, HBD 5, PSA 154.73, QED 0.29
Compound (SMILES): C/C=C1\NC(=O)[C@H]2NC(=O)[C@@H](NC(=O)C(C)C)CCCNC(=O)Nc3cc(O)c(O)cc3C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O[C@H]2C)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
InChIKey: MHMMGTGXNPFNAJ-MVPXUFHVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Evaluated for the inhibition of Human Leukocyte Elastase (HLE) enzyme
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 962.07, ALogP 0.15, HBA 13, HBD 10, PSA 314.24, QED 0.08
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3cccc(Cl)c3)n2)cc1)C(=O)O
InChIKey: CLIIVOYEMGCLGO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Peroxisome proliferator activated receptor gamma receptor in CV-1 cell was determined
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 601.21, ALogP 9.58, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): CCCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: UZVVYDVVOHQVFV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 370.47, ALogP 1.61, HBA 6, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(C)(C)C)CC2)cc1
InChIKey: MLJSRWALBCZDCB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 370.47, ALogP 1.61, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1cnc(N2CCN(CCCCNC3=Nc4ccccc4OC3)CC2)nc1
InChIKey: YOTBRGBBWUDEHV-WLHGVMLRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at cloned human D3 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki > 7900 nM (pChEMBL 5.1020002365112305)
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: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from rat liver.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from rat liver.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 432.54, ALogP 2.44, HBA 6, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3ccccc23)c1Br
InChIKey: NUIMPHRVFJYACI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human ETB receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.22, ALogP 3.7, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O
InChIKey: HQNQTDASYVINSW-QESAQDPVSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 547.7, ALogP 1.78, HBA 6, HBD 5, PSA 168.72, QED 0.25
Compound (SMILES): CCOC(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: LTPMXDWCOMDZDY-MVWVFHAYSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 549.67, ALogP 1.01, HBA 7, HBD 5, PSA 177.95, QED 0.22
Compound (SMILES): CCOC(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: KOQOPGDQVUDERA-FFGOWVMKSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 520.63, ALogP 0.4, HBA 7, HBD 5, PSA 181.61, QED 0.24
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cc1
InChIKey: VZFTWWJAUZOJDH-MOPGFXCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Kd = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 393.49, ALogP 1.15, HBA 4, HBD 4, PSA 125.3, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCCOc3ccccc3)CC2)cc1
InChIKey: FBLQAKOTTHGGBJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 448.54, ALogP 2.28, HBA 7, HBD 2, PSA 105.17, QED 0.34
Compound (SMILES): CCOC(=O)N[C@@H](CCSCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: SKCKHGCLMMYUID-UDIDDNNKSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.76, ALogP 2.09, HBA 7, HBD 5, PSA 168.72, QED 0.18
Compound (SMILES): CCOC(=O)N[C@H](CSCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: DNVHJQFDGIQCGM-UVUJQTEASA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 565.74, ALogP 1.7, HBA 7, HBD 5, PSA 168.72, QED 0.2
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(OC)cc3)CC2)cc1
InChIKey: NAXMTMYDSBOGMZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476.6, ALogP 3.19, HBA 7, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): CC(=O)NCCNCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: UGWUUDYHNSCFBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.59, ALogP 5.41, HBA 5, HBD 4, PSA 81.84, QED 0.24
Compound (SMILES): c1csc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)c1
InChIKey: YKJMMLPNQSTDLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 347.47, ALogP 6.25, HBA 4, HBD 2, PSA 40.71, QED 0.4
Compound (SMILES): NCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: YRXBBYUECWYNNN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 371.47, ALogP 5.04, HBA 5, HBD 3, PSA 79.62, QED 0.41
Compound (SMILES): CN(C)CCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: IXKNBAGOTATIPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.55, ALogP 5.69, HBA 5, HBD 2, PSA 56.84, QED 0.38
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCCC)CC2)cc1
InChIKey: HUTRBECWDORHKF-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 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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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: 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 = 0.44 nM (pChEMBL 9.359999656677246)
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: 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 = 10.83 nM (pChEMBL 7.960000038146973)
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: 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 = 0.99 nM (pChEMBL 9)
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: 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 = 4.22 nM (pChEMBL 8.380000114440918)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from rat liver.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 418.52, ALogP 2.05, HBA 6, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(Br)c2)c1C
InChIKey: NHQICARTMJUSNL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 331.19, ALogP 2.85, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: PSNNZVYJOZXYSK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.19, ALogP 2.85, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): CC(S)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: UUHKAZAEDAOOHJ-MYIOLCAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 292.36, ALogP 1.6, HBA 3, HBD 4, PSA 82.19, QED 0.63
Compound (SMILES): Nc1nc(N)c2cc(C(=O)OCc3ccccc3)ccc2n1
InChIKey: KJKDXBKWHQYTKA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from rat liver.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 294.31, ALogP 2.15, HBA 6, HBD 2, PSA 104.12, QED 0.72
Compound (SMILES): CCOC(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: IMEDZRLYMLHXOB-FKVLARQCSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 533.67, ALogP 1.4, HBA 6, HBD 5, PSA 168.72, QED 0.23
Compound (SMILES): CN(C)c1ccc(Nc2ncnc3cc(-c4ccccc4)sc23)cc1
InChIKey: ASLAQNLSYGJKNM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 346.46, ALogP 5.17, HBA 5, HBD 1, PSA 41.05, QED 0.55
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(Cl)c2)c1C
InChIKey: MWZVTJOKICBOTQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 286.74, ALogP 2.75, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: JUIQFSLMZIMPOO-AOJGPSJRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 518.57, ALogP 6.4, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4cccc(Cl)c4Cl)CC3)CC2)s1
InChIKey: GFAWBYQCJNZYGH-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 480.51, ALogP 5.86, HBA 4, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): Cc1csc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4cccc(Cl)c4Cl)CC3)CC2)c1
InChIKey: XULRRHPSHZGOJX-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 480.51, ALogP 5.86, HBA 4, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): Cc1ccsc1C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: XYPNSIBKATVQIJ-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 480.51, ALogP 5.86, HBA 4, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1C
InChIKey: NOGPKEUHXUEEMB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 321.19, ALogP 3.4, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1C
InChIKey: IZMALEQEGAIKHO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.19, ALogP 3.4, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from rat liver.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 295.3, ALogP 1.55, HBA 7, HBD 2, PSA 117.01, QED 0.7
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(Cl)c2C)c1C
InChIKey: LNYAMQUNDCLJNS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 300.77, ALogP 3.05, HBA 4, HBD 1, PSA 72.2, QED 0.95
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1C
InChIKey: UFDPLUYEUOHMIW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 297.29, ALogP 2, HBA 6, HBD 1, PSA 115.34, QED 0.68
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Br)cc2)c1C
InChIKey: LYUKKAPARIOLQD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.19, ALogP 2.85, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): O=c1c2ccc(O)cc2oc2c1oc1c(Br)cc(O)cc12
InChIKey: JYVSUFJBMGEYDZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha(ERalpha)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.12, ALogP 3.87, HBA 5, HBD 2, PSA 83.81, QED 0.5
Compound (SMILES): O=c1c2ccc(O)cc2oc2c1sc1ccccc12
InChIKey: PVSPFDYRVIHMSL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha(ERalpha)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 268.29, ALogP 3.87, HBA 4, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2oc3cc(O)ccc3c12
InChIKey: BBBAWACESCACAP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human 17beta-HSD1 expressed in HEK293 cell lysates incubated for 10 mins using [2,4,6,7-3H]-estrone and NADPH by scintillation counting method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 284.22, ALogP 2.81, HBA 6, HBD 3, PSA 104.04, QED 0.46
Compound (SMILES): CN(CC(=O)O)C(=O)CCS
InChIKey: CBWPVSIFVARHJV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 177.22, ALogP -0.15, HBA 3, HBD 2, PSA 57.61, QED 0.59
Compound (SMILES): Nc1nc(N)c2cc(CO)ccc2n1
InChIKey: PPNGJOWRIQGLBC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from rat liver.
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
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: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from rat liver.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
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: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from rat liver.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 308.34, ALogP 2.08, HBA 6, HBD 2, PSA 104.12, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)cc1
InChIKey: AYJNZYKVWZZRRP-PZYJALBSSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 601.77, ALogP 1.55, HBA 6, HBD 5, PSA 176.56, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(N)=O
InChIKey: FCGDCUCQJJMQFE-NMYDEOLLSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 669.82, ALogP 3.8, HBA 6, HBD 5, PSA 168.72, QED 0.16
Compound (SMILES): CCOC(=O)N[C@H](C)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: JRRPMZOCQGEYNP-HOSILWTGSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 544.61, ALogP -2.41, HBA 8, HBD 7, PSA 261.63, QED 0.06
Compound (SMILES): Cc1ccc(CN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)CC2)cc1
InChIKey: GWQPVXKPORBEIM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 529.06, ALogP 4.54, HBA 6, HBD 2, PSA 95.94, QED 0.33