lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C)N1CCN(CCCc2ccccc2)C1=O
InChIKey: ZQCUSWUJEJFREJ-SICUDWHYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 1 (hSSTR-1)
Measurement: Ki = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 589.78, ALogP 4.97, HBA 5, HBD 3, PSA 120.76, QED 0.18
Compound (SMILES): CN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(Oc4ccncc4)cc3)C2)C1=O
InChIKey: REJAGHRLIZEVSB-SUMWQHHRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 475.48, ALogP 0.4, HBA 8, HBD 2, PSA 149.45, QED 0.35
Compound (SMILES): CCCN1CCCC(c2cccc(C)c2C)C1
InChIKey: AORDKZRSVBDZJZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]YM-09151-2 binding to bovine retina membrane Dopamine receptor D2, high affinity site
Measurement: Ki = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)c1c(-c2ncc[nH]2)[nH]c2ccc(Cl)cc12
InChIKey: GWNVZICSCAVKDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against K103N mutant of HIV-1 reverse transcriptase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 357.82, ALogP 4.04, HBA 3, HBD 2, PSA 78.61, QED 0.58
Compound (SMILES): Cc1nc(-c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2ccccc2)[nH]c1C
InChIKey: NRTULEQBQBOGFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against K103N mutant of HIV-1 reverse transcriptase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 385.88, ALogP 4.66, HBA 3, HBD 2, PSA 78.61, QED 0.54
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc3c(ccn3Cc3ccccc3)cc21
InChIKey: TUCHOKBYAYGQNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Inhibition of 5-HT binding to 5-HT2B receptor of Rat stomach fundus
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.44, ALogP 4.68, HBA 3, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(CCC)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: JRJPXBUCHQFJHU-MAUKXSAKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 482.56, ALogP 1.18, HBA 7, HBD 2, PSA 136.56, QED 0.22
Compound (SMILES): COc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1
InChIKey: JRSHTLSUFIPCSG-BMIGLBTASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Affinity towards Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 292.34, ALogP 1.08, HBA 4, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): COc1c(-c2ccccc2)oc2ccccc2c1=O
InChIKey: ZAIANDVQAMEDFL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): CN1CCc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: MFDGTFLMDIUFFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Inhibition of 5-HT binding to 5-HT2B receptor of Rat stomach fundus
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 294.36, ALogP 2.67, HBA 3, HBD 1, PSA 48.47, QED 0.88
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)NC(C)(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: QGTWMCXPSZIGIN-XJKSGUPXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.53, ALogP 0.83, HBA 7, HBD 3, PSA 145.35, QED 0.22
Compound (SMILES): CCCCNC(=O)[C@@H](C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCc1ccccc1
InChIKey: VKKDPNMARMROOY-PAHDPSBJSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibition of porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.75, ALogP 5.75, HBA 5, HBD 4, PSA 124.96, QED 0.12
Compound (SMILES): CCCN1CCCC(c2cc(C)ccc2C)C1
InChIKey: SSDVDUAQCIGPNR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]YM-09151-2 binding to bovine retina membrane Dopamine receptor D2, low affinity site
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: OQWMKRBWGAJEGE-PKOBYXMFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 425.55, ALogP 1.39, HBA 6, HBD 2, PSA 99.18, QED 0.37
Compound (SMILES): CN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)C2)C1=O
InChIKey: YIYXDKFJIKECAM-KBXCAEBGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 474.5, ALogP 1.01, HBA 7, HBD 2, PSA 136.56, QED 0.36
Compound (SMILES): CC(C)COc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: JAKYATQFPKVBNE-XJKSGUPXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.51, ALogP 0.25, HBA 7, HBD 2, PSA 136.56, QED 0.34
Compound (SMILES): CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: ZVMMVSSEAMUNGI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 355.87, ALogP 5.23, HBA 4, HBD 3, PSA 57.18, QED 0.6
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)NC(SC)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: NACPMNMCCDZXLH-AJAMINHISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 486.57, ALogP 0.74, HBA 8, HBD 3, PSA 145.35, QED 0.2
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2ccn(-c3ccccc3)c2)CC1
InChIKey: VDEUXXAFBFOEGY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52703
Assay: Displacement of [3H]-YM 09151 from african monkey Dopamine receptor D3
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 366.89, ALogP 4.61, HBA 3, HBD 1, PSA 28.4, QED 0.73
Compound (SMILES): Cc1cc(C)cc(C2CCCNC2)c1
InChIKey: KCTMOZHTZAFYSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]YM-09151-2 binding to bovine retina membrane Dopamine receptor D2, low affinity site
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 189.3, ALogP 2.77, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CCCN1CCCC(c2c(C)cccc2C)C1
InChIKey: HBTLGWNZDLWXQJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]YM-09151-2 binding to bovine retina membrane Dopamine receptor D2, high affinity site
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.1349 nM (pChEMBL 9.869999885559082)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: UJUNISWMIDZDSX-SWLSCSKDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.48, ALogP -0.76, HBA 8, HBD 2, PSA 145.79, QED 0.22
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CCCC)OP(=O)(CCCc1ccccc1)OCC
InChIKey: SVELIFIDZRDCNX-HXMFWDKASA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibition of porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 622.83, ALogP 7.18, HBA 6, HBD 3, PSA 113.96, QED 0.09
Compound (SMILES): CCC[C@@H](OP(=O)(CCCc1ccccc1)OCC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
InChIKey: PQTNBOHYXFCJGW-GQONXMRXSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibition of porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.68, ALogP 5.62, HBA 6, HBD 3, PSA 105.09, QED 0.22
Compound (SMILES): CCCN1CCCC(c2cc(C)cc(C)c2)C1
InChIKey: AMPXVBOIQBSQML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]YM-09151-2 binding to bovine retina membrane Dopamine receptor D2, high affinity site
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1cccc(C2CCCNC2)c1C
InChIKey: TXQGNZXKUWJMKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]YM-09151-2 binding to bovine retina membrane Dopamine receptor D2, low affinity site
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 189.3, ALogP 2.77, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Cc1ccc(C2CCCNC2)cc1C
InChIKey: NDGKSXYKTXZIQO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]YM-09151-2 binding to bovine retina membrane Dopamine receptor D2, low affinity site
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 189.3, ALogP 2.77, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CCCN1CCCC(c2ccc(C)cc2C)C1
InChIKey: XMWBOCKXCDCQOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]YM-09151-2 binding to bovine retina membrane Dopamine receptor D2, high affinity site
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(NC(=O)C2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: DOJFCZWBCZBTPF-BJSJXSMNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 710.59, ALogP 8.88, HBA 5, HBD 1, PSA 63.16, QED 0.14
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3ccnc4ccccc34)cc2)C1=O
InChIKey: FFWNQKAKLAZUFB-GYCJOSAFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha secretion in LPS-stimulated human whole blood assay
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 419.48, ALogP 3.2, HBA 5, HBD 2, PSA 91.76, QED 0.47
Compound (SMILES): Cc1cncc(C)c1COc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1
InChIKey: YBFNSQBHQFSVAT-ZHRRBRCNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha secretion in LPS-stimulated human whole blood assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 397.48, ALogP 2.66, HBA 5, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C)OP(=O)(O)CCCc1ccccc1
InChIKey: MPIMSIROJYQCNO-YWUUFRFPSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibition of porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.69, ALogP 4.97, HBA 5, HBD 4, PSA 124.96, QED 0.16
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C1=O
InChIKey: WTYPBULLPNGNTN-ASSNKEHSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Affinity towards Matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.43, ALogP 4.69, HBA 4, HBD 2, PSA 78.87, QED 0.34
Compound (SMILES): COc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)cc(OC)c1
InChIKey: FLJLPPYUZKFFLM-CMJOXMDJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Affinity towards Matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.49, ALogP 2.67, HBA 6, HBD 2, PSA 97.33, QED 0.5
Compound (SMILES): CN(C)Cc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1
InChIKey: SNEIEJXAZHWQSB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 319.41, ALogP 3.18, HBA 2, HBD 2, PSA 48.13, QED 0.78
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3ccncc3)cc2)C1=O
InChIKey: XKXZGTYAPMUIFV-VLIAUNLRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha secretion in LPS-stimulated human whole blood assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 369.42, ALogP 2.04, HBA 5, HBD 2, PSA 91.76, QED 0.6
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CNC2(CO)CCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: DBLIVDPSCFDYOT-BJSJXSMNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 712.6, ALogP 8.33, HBA 6, HBD 2, PSA 66.32, QED 0.12
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CCC)OP(=O)(O)CCCc1ccccc1
InChIKey: NEIVDWDBIVCGCM-ZLPBPMGLSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibition of porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.75, ALogP 5.75, HBA 5, HBD 4, PSA 124.96, QED 0.12
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCCc1ccccc1
InChIKey: MIHZWSQPXITQHW-NYMHPOLGSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibition of porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.77, ALogP 6.14, HBA 5, HBD 4, PSA 124.96, QED 0.11
Compound (SMILES): Cc1cc(C)cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c1
InChIKey: AHGKFZKBVGBMPT-HXOBKFHXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Affinity towards Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 4747 nM (pChEMBL 5.320000171661377)
Descriptors: MW 396.49, ALogP 3.27, HBA 4, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C1=O
InChIKey: GOWUYJZGNHYGEC-SZNDQCEHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Affinity towards Matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.43, ALogP 2.56, HBA 6, HBD 2, PSA 122.01, QED 0.41
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: MTGCTWAUNJMIJB-JFXHSDHMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 682.53, ALogP 8.2, HBA 5, HBD 0, PSA 54.37, QED 0.14
Compound (SMILES): CCOC(=O)C1CCCN(C2CCN(CCC(/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: DIISULLEIDDLEJ-XVDWRUNBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 740.61, ALogP 8.46, HBA 7, HBD 0, PSA 63.6, QED 0.09
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: GVFWBCYSHWYPGP-AETRBLLXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 682.58, ALogP 8.92, HBA 5, HBD 0, PSA 37.3, QED 0.13
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: GWOIWHSKGRWNPH-MLYMZAKTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 696.56, ALogP 8.45, HBA 5, HBD 0, PSA 54.37, QED 0.13
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(N2CCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QBBGNPIZYIFEFU-XOKHWMEBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 668.51, ALogP 7.81, HBA 5, HBD 0, PSA 54.37, QED 0.14
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: VBPVZEMPZISXMF-WMLDXEAASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 413.5, ALogP 0.44, HBA 7, HBD 2, PSA 108.41, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)OCc1ccccc1
InChIKey: FLOLVFLAXFXKBU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.3 expressed in Xenopus oocytes
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 465.55, ALogP 5.15, HBA 4, HBD 2, PSA 80.32, QED 0.36
Compound (SMILES): O=C(NO)[C@H]1C[C@H](N2CCCCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: KJBQTISDZZFFDE-LAUBAEHRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.54, ALogP 2.6, HBA 6, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC)OP(=O)(O)CCCc1ccccc1
InChIKey: NEIVDWDBIVCGCM-KHUDPXOFSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibition of porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.75, ALogP 5.75, HBA 5, HBD 4, PSA 124.96, QED 0.12
Compound (SMILES): CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: CRMUZTJTSYBYHD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazocine from Sigma opioid receptor type 2 of rat liver
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 321.46, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCC(=O)N(CCCCCCCCNC(=N)N)C1CCN(CCc2ccccc2)CC1
InChIKey: ZZQJYQGXZYPGPW-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity towards imidazoline receptor I-2
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 429.65, ALogP 3.76, HBA 3, HBD 3, PSA 85.45, QED 0.24
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(N2CCC(OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KEIDAWJRPFNTCH-HOGWAELTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 755.63, ALogP 8.4, HBA 7, HBD 1, PSA 75.63, QED 0.13
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(N2CCC(O)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HLLXSXCPLYJSSX-MULCNKJOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 670.52, ALogP 7.25, HBA 6, HBD 1, PSA 57.53, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: SMAWMSUKCNWJNR-UROBEHEXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Intracellular cAMP accumulation in human Melanocortin 3 receptor functional assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1527.81
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Inhibition of specific binding of [125I]-Tyr3-NT(1-13) to NT receptors in neonatal mouse whole brain (minus cerebellum)
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCC(OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QKDREOIGKWPZQZ-RRYCAANRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 783.68, ALogP 9.03, HBA 7, HBD 1, PSA 75.63, QED 0.12
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: CHCOTWNQXXEITG-SWLSCSKDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 385.44, ALogP -0.34, HBA 7, HBD 2, PSA 108.41, QED 0.53
Compound (SMILES): COc1cccc2c1CCC[C@@H]2CCCN1CCN(c2ccccc2)CC1
InChIKey: JGCUFOXBUYJGBX-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiroperidol binding to rat Dopamine D2 receptors.
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): CNC(=O)CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: FZOYRIYTSQLEGS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazocine from Sigma opioid receptor type 2 of rat liver
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 364.49, ALogP 3.26, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CNCCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GEINFTMBZZZXQR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazocine from Sigma opioid receptor type 2 of rat liver
Measurement: Ki = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 350.51, ALogP 3.73, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): Oc1noc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: QUBHUQVCFZIJRF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 308.38, ALogP 3.59, HBA 4, HBD 2, PSA 58.29, QED 0.78
Compound (SMILES): O=CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: DRGWDHFIRPBKTJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazocine from Sigma opioid receptor type 2 of rat liver
Measurement: Ki = 9910 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 3.71, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1c(O)noc1C1CCNCC1
InChIKey: PACUXLHRGQUIQZ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to full length Glu-plasminogen in human plasma assessed as inhibition of interaction with fibrin in presence of tPA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 182.22, ALogP 1.16, HBA 4, HBD 2, PSA 58.29, QED 0.68
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(N2CCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: PMZARHVVWDLWAC-MULCNKJOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 654.52, ALogP 8.28, HBA 5, HBD 0, PSA 37.3, QED 0.14
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(N2CCCC2=S)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SYJCRSZNLUABHV-XOKHWMEBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 684.57, ALogP 8.61, HBA 5, HBD 0, PSA 37.3, QED 0.1
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(N2CCC[C@H]2C(N)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: LFGRTEFPFZAVNT-TXILKVRRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 697.55, ALogP 7.14, HBA 6, HBD 1, PSA 80.39, QED 0.15
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C)N1CCN(C2CCC(c3ccccc3)CC2)C1=O
InChIKey: WJNFRXDCJOMDIS-OTPHCBAJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 2 in experiment 2
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 629.85, ALogP 6.06, HBA 5, HBD 3, PSA 120.76, QED 0.17
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@@H](O)CC(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: FMYMFUHWQBEETO-IPELMVKDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.58, ALogP 1.03, HBA 7, HBD 4, PSA 145.27, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N(Cc3cccnc3)C(=O)C(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: BGDARAHTNRWTGV-FXAWDEMLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 476.56, ALogP 1.41, HBA 7, HBD 2, PSA 129.14, QED 0.44
Compound (SMILES): COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCc2ccc(F)cc2F)cc1
InChIKey: IXKPEYHRIVQTCU-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of human TASK3 expressed in Xenopus oocytes by whole cell voltage clamp assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 500.55, ALogP 5.43, HBA 3, HBD 2, PSA 67.43, QED 0.32
Compound (SMILES): CCCc1[nH]c(-c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2ccccc2)nc1C
InChIKey: DHZUAVLIRKWSQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against K103N mutant of HIV-1 reverse transcriptase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 413.93, ALogP 5.31, HBA 3, HBD 2, PSA 78.61, QED 0.47
Compound (SMILES): OCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: CLVLPTHZLQBGKF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazocine from Sigma opioid receptor type 2 of rat liver
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.41, ALogP 3.24, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): CCOC(=O)CC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: UGHBJNQFYIFUDZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazocine from Sigma opioid receptor type 2 of rat liver
Measurement: Ki = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 365.47, ALogP 4.2, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): COc1cccc2c1CCC=C2CCCN1CCN(c2ccccc2)CC1
InChIKey: XOBUAHLUTFRWNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(N2CCCC(C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ASXZZPJDUJGTRI-JSKGAOECSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 711.57, ALogP 7.39, HBA 6, HBD 1, PSA 80.39, QED 0.14
Compound (SMILES): CCOC(=O)C1CCCN(CC2CCN(CCC(/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: DLNVCYVSPSXJST-CMXZEOLJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 754.64, ALogP 8.71, HBA 7, HBD 0, PSA 63.6, QED 0.08
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCC(C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: UFUOAMPDHLOAIL-BJSJXSMNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 725.6, ALogP 7.63, HBA 6, HBD 1, PSA 80.39, QED 0.13
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CNC(=O)N[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: VLGURNLPQGCFIS-JOYOIKCWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 372.4, ALogP -0.74, HBA 6, HBD 4, PSA 137.07, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: DBQMOWPZVCVWBP-CBWRAPNLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Intracellular cAMP accumulation in human Melanocortin 3 receptor functional assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1555.86
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: SMAWMSUKCNWJNR-YAUXYEBKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Intracellular cAMP accumulation in human Melanocortin 3 receptor functional assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1527.81
Compound (SMILES): COc1ccccc1N1CCN(CCCN[C@@H]2CCCc3c(OC)cccc32)CC1
InChIKey: JQDKIHJGQVYOCG-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiroperidol binding to rat Dopamine D2 receptors.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 409.57, ALogP 3.88, HBA 5, HBD 1, PSA 36.97, QED 0.67
Compound (SMILES): CCOC(=O)C1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: OYVHGIIMTHUYCL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazocine from Sigma opioid receptor type 2 of rat liver
Measurement: Ki = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.45, ALogP 3.81, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): N#CCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: CNIDOVFNKPSGRM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazocine from Sigma opioid receptor type 2 of rat liver
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 318.42, ALogP 4.16, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): N#CC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: DBEPIBIYXBKJKI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazocine from Sigma opioid receptor type 2 of rat liver
Measurement: Ki = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 304.39, ALogP 3.77, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)CSSC1(C)C
InChIKey: AVXIGOUSBQQJBP-YEUVXTHWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Intracellular cAMP accumulation in human Melanocortin 3 receptor functional assay.
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1555.86
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: UKCAJRRGLXHDRO-JWYNWKQLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Intracellular cAMP accumulation in human Melanocortin 3 receptor functional assay.
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1640.97
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: UKCAJRRGLXHDRO-QKIWMXRMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Intracellular cAMP accumulation in human Melanocortin 3 receptor functional assay.
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1640.97
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCC(O)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: PNFHNRJQQVSHOG-AETRBLLXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 698.58, ALogP 7.89, HBA 6, HBD 1, PSA 57.53, QED 0.14
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCCC2CCO)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AUQCRJDJIAOZCU-WUGRJRDASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 726.63, ALogP 8.67, HBA 6, HBD 1, PSA 57.53, QED 0.12
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCCC2CO)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: VHRZZRMHNFWXJO-FEMONOMJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 712.6, ALogP 8.28, HBA 6, HBD 1, PSA 57.53, QED 0.13
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCOCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: WCYNXQRFYZBERD-JVFAEYSFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 684.55, ALogP 7.77, HBA 6, HBD 0, PSA 46.53, QED 0.13
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCC(CC(O)CO)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: WYYLASXIFHLJPX-CMXZEOLJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 770.64, ALogP 7.42, HBA 7, HBD 2, PSA 94.83, QED 0.11
Compound (SMILES): C=CCC1CCCN(CC2CCN(CCC(/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: BCZOCLLNEUBFJV-CMXZEOLJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 736.62, ALogP 9.25, HBA 5, HBD 0, PSA 54.37, QED 0.08
Compound (SMILES): Cc1cccc(CNC(=O)OCc2ccccc2)c1-c1c(C)cccc1C(=O)NCCC(C)C
InChIKey: NXHASLZZJWBYOB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 458.6, ALogP 6.17, HBA 3, HBD 2, PSA 67.43, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)N[C@@H]2CCCc3c(OC)cccc32)CC1
InChIKey: HGOXUQUWFDSTAA-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiroperidol binding to rat Dopamine D2 receptors.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 423.56, ALogP 3.41, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): O=Cc1c[nH]c2ccccc12
InChIKey: OLNJUISKUQQNIM-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 145.16, ALogP 1.98, HBA 1, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): OCCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GUMKVHJWYPTYLU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazocine from Sigma opioid receptor type 2 of rat liver
Measurement: Ki = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 337.46, ALogP 3.5, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccc3)CC1)=CCC2
InChIKey: GFPSKAXAVWQUOE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 was evaluated using [3H]- spiroperidol as radioligand
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): COc1cccc2c1CCCC2CCN1CCN(c2ccccc2)CC1
InChIKey: JAVQDOJQALZLNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor was evaluated using [3H]- ketanserin as radioligand
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 350.51, ALogP 4.33, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCC(CC3CC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: WFZIEDGDQLUGRH-YTRKXGHFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 750.65, ALogP 9.47, HBA 5, HBD 0, PSA 54.37, QED 0.11
Compound (SMILES): O=C(NO)[C@H]1C[C@H](N2CCCC2)CN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: IIDUBAKXXSWORH-OXJNMPFZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.5, ALogP 2.35, HBA 6, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)OP(=O)(O)CCCc1ccccc1
InChIKey: MPIMSIROJYQCNO-DTBHQADXSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibition of porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.69, ALogP 4.97, HBA 5, HBD 4, PSA 124.96, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(CCCN[C@H]2CCCc3c(OC)cccc32)CC1
InChIKey: JQDKIHJGQVYOCG-QFIPXVFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiroperidol binding to rat Dopamine D2 receptors.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 409.57, ALogP 3.88, HBA 5, HBD 1, PSA 36.97, QED 0.67
Compound (SMILES): OC1(c2ccccc2)c2cc(F)ccc2C2=NCCN21
InChIKey: RVROVJJHPUKGLK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 268.29, ALogP 2.09, HBA 3, HBD 1, PSA 35.83, QED 0.86
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2ccccc12
InChIKey: ISZWRZGKEWQACU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant ARTD1 by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CNC(=O)c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CZKGDOSGTYYTHQ-HOGWAELTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 718.57, ALogP 8.87, HBA 5, HBD 1, PSA 63.16, QED 0.11
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(C(N)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HONGMXSIPVBQJH-HWLOXFRGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 628.44, ALogP 6.92, HBA 5, HBD 1, PSA 77.15, QED 0.17
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(C(=O)N2CCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HTZLLODPNQCCEG-JFXHSDHMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 682.53, ALogP 8.06, HBA 5, HBD 0, PSA 54.37, QED 0.14
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: SESDSMKBCYCQSU-WMLDXEAASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 397.5, ALogP 1.21, HBA 6, HBD 2, PSA 99.18, QED 0.53
Compound (SMILES): CS(=O)(=O)N[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1
InChIKey: DZVJLUYVLJYLGY-BLLLJJGKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 456.5, ALogP 0.06, HBA 8, HBD 3, PSA 155, QED 0.39
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)NC[C@H]1OC[C@H](N)CO1)N1CCN(CCC(c2ccccc2)c2ccccc2)C1=O
InChIKey: BAJAXQSUSAXSBK-BMQXEJLFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 2 (hSSTR-2)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 595.74, ALogP 4.42, HBA 5, HBD 3, PSA 112.92, QED 0.24
Compound (SMILES): c1ccc(C2CCN(Cc3ccn(-c4ccccc4)c3)CC2)cc1
InChIKey: UTWBPURYALKZBN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52703
Assay: Displacement of [3H]-YM 09151 from african monkey Dopamine receptor D3
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 316.45, ALogP 4.86, HBA 2, HBD 0, PSA 8.17, QED 0.67
Compound (SMILES): CCCCNC(=O)[C@@H](C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCCCc1ccccc1
InChIKey: RVYNNDMCHVSLAJ-LDAZMUTJSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibition of porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.8, ALogP 6.53, HBA 5, HBD 4, PSA 124.96, QED 0.09
Compound (SMILES): CCCCNC(=O)[C@@H](C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCCc1ccccc1
InChIKey: MIHZWSQPXITQHW-XHDJHXHHSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibition of porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.77, ALogP 6.14, HBA 5, HBD 4, PSA 124.96, QED 0.11
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccn(-c3ccccc3)c2)CC1
InChIKey: TVQJPTVBALUGFW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52703
Assay: Displacement of [3H]-YM 09151 from african monkey Dopamine receptor D3
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 400.44, ALogP 4.98, HBA 3, HBD 1, PSA 28.4, QED 0.67
Compound (SMILES): CCC[C@@H](OP(=O)(CCCc1ccccc1)OCC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: ZAFVVQFOQPAICY-SHYMYUJTSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibition of porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.72, ALogP 6.26, HBA 6, HBD 3, PSA 105.09, QED 0.19