lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)[nH]c2c1=O
InChIKey: CSYIINADKKUNIM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 431.46, ALogP 2.64, HBA 8, HBD 2, PSA 127.39, QED 0.43
Compound (SMILES): O=c1[nH]c2nc(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)[nH]c2c(=O)n1CC1CC1
InChIKey: IBGNDMUTTAHMDK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 497.44, ALogP 3.41, HBA 8, HBD 2, PSA 127.39, QED 0.37
Compound (SMILES): CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: QASFUMOKHFSJGL-LAFRSMQTSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 411.63, ALogP 5, HBA 3, HBD 2, PSA 41.49, QED 0.55
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc3cc[nH]c3c2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: SMQRADVWSPEEOF-XOUBVTBXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of memapsin 2 expressed in CHO cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 667.83, ALogP 4.55, HBA 6, HBD 5, PSA 143.63, QED 0.12
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc3ccn(S(C)(=O)=O)c3c2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: IVOWVXLKWZXELP-OUJNJVGLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of memapsin 2 expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 745.92, ALogP 3.83, HBA 9, HBD 4, PSA 166.91, QED 0.13
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1
InChIKey: HIQWWDCRULXYDF-SWROZOJRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to recombinant memapsin 2
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 658.82, ALogP 4.07, HBA 7, HBD 4, PSA 137.07, QED 0.15
Compound (SMILES): CC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: TYLAFXLTQJYGOT-MXUAVAHLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of memapsin 2 expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 580.75, ALogP 3.27, HBA 6, HBD 4, PSA 127.84, QED 0.25
Compound (SMILES): O=C(NC1CCCN2c3cc(Cl)ccc3Oc3ccccc3C12)C(F)(F)F
InChIKey: JNJFNFCZHXIGJI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor expressed in CHO cells by luciferase assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 396.8, ALogP 4.83, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CC(=O)N[C@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@H]12
InChIKey: XZWVTNIZNLGGEW-HNAYVOBHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor expressed in CHO cells by luciferase assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 342.83, ALogP 4.29, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): N=C(N[C@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@H]12)C(F)(F)F
InChIKey: HWFPRZBWYHEWSZ-SUMWQHHRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor expressed in CHO cells by luciferase assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 395.81, ALogP 5.28, HBA 3, HBD 2, PSA 48.35, QED 0.51
Compound (SMILES): O=C(N[C@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@H]12)C(F)(F)F
InChIKey: JNJFNFCZHXIGJI-SUMWQHHRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor expressed in CHO cells by luciferase assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 396.8, ALogP 4.83, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=C(N[C@H]1CCCN2c3cc(Cl)ccc3Cc3ccccc3[C@H]12)C(F)(F)F
InChIKey: HAXRSFLRCIBMMN-FUHWJXTLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor expressed in CHO cells by luciferase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 394.82, ALogP 4.63, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): O=C(N[C@H]1CCCN2c3cc(F)ccc3Oc3ccccc3[C@H]12)C(F)(F)F
InChIKey: GADDNNXRGBRCKM-SUMWQHHRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor expressed in CHO cells by luciferase assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 380.34, ALogP 4.32, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=C(N[C@H]1CCCN2c3cc(Cl)c(Cl)cc3Oc3ccccc3[C@H]12)C(F)(F)F
InChIKey: UNKWMGUXMLWVJU-SUMWQHHRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor expressed in CHO cells by luciferase assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 431.24, ALogP 5.49, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): O=C(N[C@H]1CCCN2c3ccc(Cl)cc3Oc3ccccc3[C@H]12)C(F)(F)F
InChIKey: AHHXFENSECPMBT-SUMWQHHRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor expressed in CHO cells by luciferase assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 396.8, ALogP 4.83, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccco1
InChIKey: JBJWLRHFBRZPOP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 383.4, ALogP 2.59, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: RXIUEIPPLAFSDF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 397.43, ALogP 2.9, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): CCc1ccc(C(CC)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)o1
InChIKey: NLXWGGVLQFIGKR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 411.46, ALogP 3.15, HBA 7, HBD 3, PSA 111.88, QED 0.39
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(Br)o1
InChIKey: XSINIJBRURGTOY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 462.3, ALogP 3.35, HBA 7, HBD 3, PSA 111.88, QED 0.36
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(Cl)o1
InChIKey: GYUXYROXDXSLDH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 417.85, ALogP 3.24, HBA 7, HBD 3, PSA 111.88, QED 0.4
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C(F)(F)F)o1
InChIKey: XGSYSFQOEDWAAT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 6062 nM (pChEMBL 5.21999979019165)
Descriptors: MW 451.4, ALogP 3.61, HBA 7, HBD 3, PSA 111.88, QED 0.37
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C(F)F)o1
InChIKey: DTKBCDNYQAWTDG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 433.41, ALogP 3.53, HBA 7, HBD 3, PSA 111.88, QED 0.37
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(CO)o1
InChIKey: RSYRCNGIYXIWNH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 413.43, ALogP 2.08, HBA 8, HBD 4, PSA 132.11, QED 0.33
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: CJWSDDBPXOYIGG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 493.95, ALogP 4.91, HBA 7, HBD 3, PSA 111.88, QED 0.24
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: GHCHPHCRNIWWIR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 3376 nM (pChEMBL 5.46999979019165)
Descriptors: MW 493.95, ALogP 4.91, HBA 7, HBD 3, PSA 111.88, QED 0.24
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: SOFYZCVOUACVKD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 3434 nM (pChEMBL 5.460000038146973)
Descriptors: MW 527.5, ALogP 5.28, HBA 7, HBD 3, PSA 111.88, QED 0.21
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(Cl)co1
InChIKey: LGKVILKPRCDSRP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.85, ALogP 3.24, HBA 7, HBD 3, PSA 111.88, QED 0.4
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(Br)co1
InChIKey: UNUGDTFIICVXIP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 462.3, ALogP 3.35, HBA 7, HBD 3, PSA 111.88, QED 0.36
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(-c2ccccc2)co1
InChIKey: LZWZAAXBIRFFQO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 459.5, ALogP 4.26, HBA 7, HBD 3, PSA 111.88, QED 0.27
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(-c2ccncc2)co1
InChIKey: ONXDSBZQWUWHRA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 460.49, ALogP 3.65, HBA 8, HBD 3, PSA 124.77, QED 0.27
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(-c2ccsc2)co1
InChIKey: KAVIMWXSTVLBFP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 465.53, ALogP 4.32, HBA 8, HBD 3, PSA 111.88, QED 0.26
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(-c2c(C)noc2C)co1
InChIKey: HPCHAHFHNCQQJC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 478.51, ALogP 3.86, HBA 9, HBD 3, PSA 137.91, QED 0.25
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1occc1Br
InChIKey: KEIVUSZDMGLEIZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 462.3, ALogP 3.35, HBA 7, HBD 3, PSA 111.88, QED 0.36
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ncco1
InChIKey: GAZMRTOTNDECNS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 384.39, ALogP 1.98, HBA 8, HBD 3, PSA 124.77, QED 0.42
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cocn1
InChIKey: HGTGVULEPQRUEB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 384.39, ALogP 1.98, HBA 8, HBD 3, PSA 124.77, QED 0.42
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1nccs1
InChIKey: PUFZIIVLLJVRDL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 400.46, ALogP 2.45, HBA 8, HBD 3, PSA 111.63, QED 0.41
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccno1
InChIKey: YYNIZWVXZWEFEA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 384.39, ALogP 1.98, HBA 8, HBD 3, PSA 124.77, QED 0.42
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)on1
InChIKey: VYOMLNMMWYPDOS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 398.42, ALogP 2.29, HBA 8, HBD 3, PSA 124.77, QED 0.41
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1nc(C)no1
InChIKey: KIUIYAHJRLTVRF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 399.41, ALogP 1.69, HBA 9, HBD 3, PSA 137.66, QED 0.4
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccoc1
InChIKey: XOVUJMYKTAPPTR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 383.4, ALogP 2.59, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccsc1
InChIKey: NFCNTLMYLMTDEB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 399.47, ALogP 3.06, HBA 7, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1
InChIKey: XNPQHVAEYPMNED-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 399.47, ALogP 3.06, HBA 7, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(Cl)s1
InChIKey: QJAVXFUSSGAEFL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.92, ALogP 3.71, HBA 7, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1sccc1Cl
InChIKey: SRJYNJAMTKSQHM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 1372 nM (pChEMBL 5.860000133514404)
Descriptors: MW 433.92, ALogP 3.71, HBA 7, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccncc1
InChIKey: RNXSFTSARFPJDJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 2856 nM (pChEMBL 5.539999961853027)
Descriptors: MW 394.43, ALogP 2.39, HBA 7, HBD 3, PSA 111.63, QED 0.42
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(Cl)o1
InChIKey: GYUXYROXDXSLDH-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 417.85, ALogP 3.24, HBA 7, HBD 3, PSA 111.88, QED 0.4
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(Cl)co1
InChIKey: LGKVILKPRCDSRP-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 417.85, ALogP 3.24, HBA 7, HBD 3, PSA 111.88, QED 0.4
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(CC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1
InChIKey: VQBNZDYHKWNFIA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 509.49, ALogP 4.29, HBA 9, HBD 1, PSA 108, QED 0.33
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(Br)co1
InChIKey: UNUGDTFIICVXIP-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 462.3, ALogP 3.35, HBA 7, HBD 3, PSA 111.88, QED 0.36
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)on1
InChIKey: VYOMLNMMWYPDOS-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 398.42, ALogP 2.29, HBA 8, HBD 3, PSA 124.77, QED 0.41
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccsc1
InChIKey: NFCNTLMYLMTDEB-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 399.47, ALogP 3.06, HBA 7, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(-c4ccccc4CN4CCCC4)cc3)cc12
InChIKey: AALHKJFWUSBUMO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 545.56, ALogP 6.3, HBA 7, HBD 1, PSA 90.18, QED 0.24
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccn1
InChIKey: ZPVPYCVHNDXDMK-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 394.43, ALogP 2.39, HBA 7, HBD 3, PSA 111.63, QED 0.42
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(-n4ccccc4=O)cc3F)cc12
InChIKey: BEEPJZYIKKHTQJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 497.41, ALogP 4.33, HBA 8, HBD 1, PSA 108.94, QED 0.29
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
InChIKey: PXUONXFJABOVSQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 515.51, ALogP 4.64, HBA 6, HBD 1, PSA 104.28, QED 0.36
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)cc1
InChIKey: OJRDXFSQWLVJDP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 533.5, ALogP 4.78, HBA 6, HBD 1, PSA 104.28, QED 0.27
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Cc2ccc(-c3ccccc3CN3CC[C@H](O)C3)cc2)cc1
InChIKey: MHMSYXOVNQSRJW-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 535.57, ALogP 5.56, HBA 6, HBD 1, PSA 67.59, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Cc2ccc(N3CCCCC3=O)cc2)cc1
InChIKey: JCRVSHIYHZCJJR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 457.45, ALogP 4.84, HBA 5, HBD 0, PSA 64.43, QED 0.5
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Cc2ccc(-n3ccccc3=O)cc2F)cc1
InChIKey: KAXIWCWRYDCUJX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 471.41, ALogP 4.62, HBA 6, HBD 0, PSA 66.12, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)cc2C(=O)Cc2ccc(-n3ccccc3=O)cc2F)cc1
InChIKey: MRPLIGSOQUCMBC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 446.44, ALogP 2.7, HBA 7, HBD 1, PSA 109.21, QED 0.44
Compound (SMILES): CC(C)(c1cc(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: LWGNZANWYDVSLC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 485.61, ALogP 6.04, HBA 4, HBD 1, PSA 84.33, QED 0.36
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)c2ccccc12
InChIKey: AREQCBAQXYOCPQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.54, ALogP 6.46, HBA 3, HBD 0, PSA 25.36, QED 0.47
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(CC(F)F)cc(CC(F)F)cc2OC)c2ccccc12
InChIKey: DJMFVVAZSMMHDE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at CRF1 receptor expressed in mouse AtT20 cells assessed as inhibition of sauvagine-stimulated cAMP accumulation
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 476.56, ALogP 7.46, HBA 3, HBD 0, PSA 25.36, QED 0.27
Compound (SMILES): Cc1cccc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: MHXODSYUSQLZGR-ROUUACIJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 = 1892 nM (pChEMBL 5.71999979019165)
Descriptors: MW 369.46, ALogP 1.87, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): CCc1cccc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: MAXWOEDRRCSRHI-OALUTQOASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.49, ALogP 2.13, HBA 4, HBD 3, PSA 81.67, QED 0.55
Compound (SMILES): COc1cccc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: IDLHJNPBZBJSDO-ROUUACIJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.46, ALogP 1.57, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): CC(C)c1cccc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: CADNLTAFOMUWRR-PMACEKPBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.52, ALogP 2.69, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2cccc(C3CC3)c2)CC1
InChIKey: UCFPOZCPIVOGIJ-PMACEKPBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 395.5, ALogP 2.44, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): Cc1cc(C)cc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: OEHDRCQWQWUTCW-OALUTQOASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.49, ALogP 2.18, HBA 4, HBD 3, PSA 81.67, QED 0.55
Compound (SMILES): CC(C)c1cc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)ccc1C#N
InChIKey: WIQCNJLTNFUAEJ-SFTDATJTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.53, ALogP 2.56, HBA 5, HBD 3, PSA 105.46, QED 0.51
Compound (SMILES): CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N=C2N[C@@H](c2ccc3c(c2)OCCO3)C(C)(C)C)c1O
InChIKey: OPANBZMWDXVBKH-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 515.59, ALogP 2.71, HBA 8, HBD 3, PSA 141.92, QED 0.53
Compound (SMILES): CC[C@@H](NC1=NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1ccc2c(c1)OCCN2C
InChIKey: MTPPDQAZXQWYES-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 500.58, ALogP 2.13, HBA 8, HBD 3, PSA 135.93, QED 0.53
Compound (SMILES): CC(C)[C@@H](NC1=NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1cccc(F)c1
InChIKey: PASCQQQYSMLKAC-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 461.52, ALogP 2.69, HBA 6, HBD 3, PSA 123.46, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N=C2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O
InChIKey: XZECPGNWHKHNIN-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 501.57, ALogP 2.67, HBA 8, HBD 3, PSA 141.92, QED 0.54
Compound (SMILES): Cc1cc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)cc(C)c1C#N
InChIKey: JLFCWOIZNQXZMP-ICSRJNTNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 408.5, ALogP 2.05, HBA 5, HBD 3, PSA 105.46, QED 0.52
Compound (SMILES): Cc1ccc([C@H](NC2=NS(=O)(=O)N=C2Nc2cccc(C(=O)N(C)C)c2O)C2(C)CC2)o1
InChIKey: ILVQGPFDBAOPEN-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 459.53, ALogP 2.59, HBA 7, HBD 3, PSA 136.6, QED 0.58
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2cc(F)cc(F)c2)CC1
InChIKey: KRVYWSXTKLCPHD-IRXDYDNUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.42, ALogP 1.84, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2cc(Cl)cc(Cl)c2)CC1
InChIKey: IKZZUHATDHDZKR-IRXDYDNUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: IC50 = 4999 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.33, ALogP 2.87, HBA 4, HBD 3, PSA 81.67, QED 0.52
Compound (SMILES): CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N=C2N[C@@H](c2ccco2)C(C)(C)C)c1O
InChIKey: BDLSEEFGQREQHH-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.52, ALogP 2.53, HBA 7, HBD 3, PSA 136.6, QED 0.61
Compound (SMILES): CCC(C)(C)[C@@H](NC1=NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1ccco1
InChIKey: SSBIYBNARHHMGE-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 461.54, ALogP 2.92, HBA 7, HBD 3, PSA 136.6, QED 0.56
Compound (SMILES): CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N=C2N[C@@H](c2ccc(Cl)o2)C(C)(C)C)c1O
InChIKey: XMCIQQDUJUKYBJ-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 481.96, ALogP 3.18, HBA 7, HBD 3, PSA 136.6, QED 0.57
Compound (SMILES): C[C@H](Nc1n[s+]([O-])nc1Nc1cccc(C(=O)N(C)C)c1O)C(C)(C)C
InChIKey: PPCFLIBERCNFID-IGJPIEKJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 379.49, ALogP 3.2, HBA 7, HBD 3, PSA 113.44, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2n[s+]([O-])nc2NCc2ccc3c(c2)OCO3)c1O
InChIKey: KAXIIDNLQZLTRD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.46, ALogP 2.7, HBA 9, HBD 3, PSA 131.9, QED 0.4
Compound (SMILES): CC[C@@H](Nc1n[s+]([O-])nc1Nc1cccc(C(=O)N(C)C)c1O)c1ccccc1
InChIKey: QMTVQFUSOXHPSA-YHVXIASJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.5, ALogP 3.92, HBA 7, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): CC(C)[C@@H](Nc1n[s+]([O-])nc1Nc1cccc(C(=O)N(C)C)c1O)c1cccc(F)c1
InChIKey: FXZPQNIHNJKMLA-WYXXSATOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.52, ALogP 4.3, HBA 7, HBD 3, PSA 113.44, QED 0.37
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2n[s+]([O-])nc2N[C@@H](c2ccccc2)C(C)(C)C)c1O
InChIKey: XFJBABVMOSLUTO-AHWGAIPKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.56, ALogP 4.55, HBA 7, HBD 3, PSA 113.44, QED 0.38
Compound (SMILES): CC[C@@H](Nc1n[s+]([O-])nc1Nc1cccc(C(=O)N(C)C)c1O)c1ccc(C)o1
InChIKey: BGHMYZUFTBKLKU-RNHBAAACSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.49, ALogP 3.82, HBA 8, HBD 3, PSA 126.58, QED 0.39
Compound (SMILES): CC[C@@H](Nc1n[s+]([O-])nc1Nc1cccc(C(=O)N(C)C)c1O)c1cc(C(C)C)co1
InChIKey: FKEAPOKGKRZRRW-ABLSDCBGSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.55, ALogP 4.63, HBA 8, HBD 3, PSA 126.58, QED 0.34
Compound (SMILES): Cc1cc([C@H](Nc2n[s+]([O-])nc2Nc2cccc(C(=O)N(C)C)c2O)C(C)C)oc1C
InChIKey: GEWHNBHOBDABRZ-WYXXSATOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 445.55, ALogP 4.37, HBA 8, HBD 3, PSA 126.58, QED 0.36
Compound (SMILES): Cc1cccc(N2CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: KAJHXHOIEARPHN-IRXDYDNUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.47, ALogP 0.91, HBA 5, HBD 3, PSA 84.91, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2n[s+]([O-])nc2N[C@@H](c2ccco2)C2(C)CC2)c1O
InChIKey: CMANXHXTSWTYRG-XSTXYMSBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 429.5, ALogP 3.9, HBA 8, HBD 3, PSA 126.58, QED 0.38
Compound (SMILES): Cc1cc(N2CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)ccc1C#N
InChIKey: ZUTQIHRPMPHINT-ROUUACIJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 397.48, ALogP 0.78, HBA 6, HBD 3, PSA 108.7, QED 0.51
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2n[s+]([O-])nc2N[C@@H](c2ccco2)C(C)(C)C)c1O
InChIKey: PISGUALHIYOOTC-XSTXYMSBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 431.52, ALogP 4.15, HBA 8, HBD 3, PSA 126.58, QED 0.39
Compound (SMILES): Cc1ccc([C@H](Nc2n[s+]([O-])nc2Nc2cccc(C(=O)N(C)C)c2O)C(C)(C)C)o1
InChIKey: HNQKLXTUDLBLDQ-AUBGMPCYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.55, ALogP 4.46, HBA 8, HBD 3, PSA 126.58, QED 0.37
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: WKQUYZQZMVHYFW-HOTGVXAUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 392.89, ALogP 1.25, HBA 5, HBD 3, PSA 84.91, QED 0.53
Compound (SMILES): CC(C)c1cccc(N2CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: NNEYUWWQEQYTDH-OALUTQOASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.52, ALogP 1.72, HBA 5, HBD 3, PSA 84.91, QED 0.53
Compound (SMILES): Cc1cccc(C2CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: QWCJOBSHHHILCA-ROUUACIJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.48, ALogP 1.96, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): CC(C)c1cccc(C2CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: GNZQSAUOKCWSHO-PMACEKPBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: IC50 = 1387 nM (pChEMBL 5.860000133514404)
Descriptors: MW 399.54, ALogP 2.78, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: PMWCAKMTCWRRHR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.49, ALogP 3.43, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: GYKATPWJHDSXEC-FQECFTEESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.47, ALogP 2.26, HBA 5, HBD 2, PSA 99.18, QED 0.59
Compound (SMILES): CSc1nc2ccccc2n1Cc1ccc([C@]2(N)CCN([C@H](CC(C)C)C(=O)NO)C2=O)cc1
InChIKey: CFGDWDJLEQTCJQ-PXDATVDWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 481.62, ALogP 3.11, HBA 7, HBD 3, PSA 113.48, QED 0.26
Compound (SMILES): CSc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: SDNMPMDMJTYOAW-AZUAARDMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 525.63, ALogP 3.28, HBA 8, HBD 3, PSA 125.79, QED 0.26
Compound (SMILES): CC(C)COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: PEAOAVRAGQRJEO-AKQSQHNNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.56, ALogP 3.28, HBA 5, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): CSc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIKey: XUGIQJJECDDGBH-DOTOQJQBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 425.51, ALogP 1.63, HBA 7, HBD 4, PSA 108.28, QED 0.27
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: WMWPLQAXVKBJIC-PZJWPPBQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 493.56, ALogP 2.86, HBA 7, HBD 3, PSA 125.79, QED 0.37
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIKey: CHOIXTQDKMNYCU-FUHWJXTLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 393.45, ALogP 1.22, HBA 6, HBD 4, PSA 108.28, QED 0.39
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: HWRTYSUSQVJAGF-RBBKRZOGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 521.62, ALogP 3.68, HBA 7, HBD 3, PSA 125.79, QED 0.34
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIKey: UCCRPMLKYDMJAV-PKOBYXMFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 421.5, ALogP 2.03, HBA 6, HBD 4, PSA 108.28, QED 0.36
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C(=O)NO)cc1
InChIKey: XNUPVUIWOKTWNU-RBUKOAKNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 420.51, ALogP 3.61, HBA 5, HBD 3, PSA 96.25, QED 0.42
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H]1C(=O)NO)c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1
InChIKey: FXFZIKOEGYQWSD-RBUKOAKNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 418.5, ALogP 3.37, HBA 5, HBD 3, PSA 96.25, QED 0.42
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cn3c(C(C)C)nc4ccccc43)cc2)C1
InChIKey: BYIUYAJXVDVGFA-RBBKRZOGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 459.55, ALogP 2.38, HBA 6, HBD 3, PSA 99.49, QED 0.29
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cn3c(C(C)(C)C)nc4ccccc43)cc2)C1
InChIKey: UVQRQVBDZDEEBU-RBBKRZOGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 473.58, ALogP 2.55, HBA 6, HBD 3, PSA 99.49, QED 0.29
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1
InChIKey: JFELXNYVJCRVPT-ZVUIFXONSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 476.58, ALogP 3.77, HBA 6, HBD 3, PSA 105.48, QED 0.37
Compound (SMILES): O=C(N[C@@H]1C[C@@]2(CCCO2)C[C@@H]1C(=O)NO)c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1
InChIKey: OHKVFVLOLOFCQJ-ZVUIFXONSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 474.56, ALogP 3.53, HBA 6, HBD 3, PSA 105.48, QED 0.37
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: XZAGAORJLXBQCC-VYCPFJESSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.57, ALogP 3.83, HBA 5, HBD 2, PSA 99.18, QED 0.49
Compound (SMILES): CC(C)(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1
InChIKey: HTUGJHMFYMFUPL-IKCVQBBRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 490.6, ALogP 3.95, HBA 6, HBD 3, PSA 105.48, QED 0.37
Compound (SMILES): CC(C)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1
InChIKey: BEHWVPRIGLRXIG-LPOPLRKUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 494.57, ALogP 3.85, HBA 6, HBD 3, PSA 105.48, QED 0.36
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: IYGKJIOIZXNZOC-RBUKOAKNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 436.51, ALogP 2.85, HBA 6, HBD 3, PSA 105.48, QED 0.41
Compound (SMILES): CC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: ZOHXHAYMXURWLP-MNNMKWMVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.48, ALogP 2.04, HBA 4, HBD 2, PSA 89.95, QED 0.6
Compound (SMILES): CC(C)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: NYOFYADPNAWQIO-ZWKOTPCHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 454.5, ALogP 2.93, HBA 6, HBD 3, PSA 105.48, QED 0.39
Compound (SMILES): CC(F)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: QCELJPBZUJYPIW-DLBZAZTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 458.47, ALogP 2.84, HBA 6, HBD 3, PSA 105.48, QED 0.39
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIKey: PGVYYPZKXKGBLD-JKSUJKDBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 462.43, ALogP 2.74, HBA 6, HBD 3, PSA 105.48, QED 0.4
Compound (SMILES): O=C(N[C@@H]1COC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIKey: JADBDFQEPJQPBJ-GOEBONIOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 448.4, ALogP 2.35, HBA 6, HBD 3, PSA 105.48, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: RAJATBMMJHSJNJ-FQECFTEESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.53, ALogP 1.45, HBA 5, HBD 2, PSA 107.02, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCCC1
InChIKey: RRLQWCBZANOBDY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.48, ALogP 2.84, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: YQLRSUQLXQKLGB-ROUUACIJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 415.49, ALogP 2.14, HBA 5, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN(C(=O)OC2CCOCC2)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: ZMPZOWIAKRPTEQ-SFTDATJTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 486.57, ALogP 1.63, HBA 7, HBD 2, PSA 111.65, QED 0.49
Compound (SMILES): C[C@@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-VTLYIQCISA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): CS(=O)(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: YZXVQIOBIKCYRB-IRXDYDNUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.53, ALogP 0.27, HBA 6, HBD 2, PSA 110.26, QED 0.52
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccccc5)n4)c3)nc2n(CCC)c1=O
InChIKey: FUKUTZINQOQZRW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 460.5, ALogP 2.67, HBA 10, HBD 1, PSA 129.42, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)nc2n(CCC)c1=O
InChIKey: QHQXJNOXMJZDGX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 459.51, ALogP 3.27, HBA 9, HBD 1, PSA 116.53, QED 0.38
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)C1
InChIKey: XKPUKZQRNSFQLM-YVZMLIKISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.43, ALogP 1.27, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCC(c2ccccc2)C1
InChIKey: VDWUMLKWSKKGLE-BSOSBYQFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 401.46, ALogP 1.75, HBA 5, HBD 2, PSA 99.18, QED 0.59
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIKey: DAWQVDWNIUMYHC-IRXDYDNUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.45, ALogP 1.65, HBA 5, HBD 2, PSA 99.18, QED 0.59