lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)NCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)cc2)cc1
InChIKey: NALHPLIRMOUGEI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.45, ALogP 4.42, HBA 4, HBD 2, PSA 99.06, QED 0.57
Compound (SMILES): O=C(CCc1cc2ccccc2oc1=O)NO
InChIKey: HJRCGMHZQDXQAO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 233.22, ALogP 1.23, HBA 4, HBD 2, PSA 79.54, QED 0.47
Compound (SMILES): CC(C)(Oc1ccc(CNC(=O)c2ccc(-c3ccc(C#N)cc3)cc2)cc1)C(=O)O
InChIKey: WHQBGRNUZQEFND-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.46, ALogP 4.4, HBA 4, HBD 2, PSA 99.42, QED 0.6
Compound (SMILES): Cc1ccc2oc(=O)c(CCC(=O)NO)cc2c1
InChIKey: IMWYAYZRQVPCBO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 247.25, ALogP 1.54, HBA 4, HBD 2, PSA 79.54, QED 0.49
Compound (SMILES): COCc1nc(-c2ccc(C(=O)NCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)cc2)no1
InChIKey: YFPFSDVGTBAATE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 470.43, ALogP 3.07, HBA 7, HBD 2, PSA 123.42, QED 0.52
Compound (SMILES): O=C(CCc1cc2cc(Cl)ccc2oc1=O)NO
InChIKey: BGTGOVQBCQMVIR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 267.67, ALogP 1.88, HBA 4, HBD 2, PSA 79.54, QED 0.51
Compound (SMILES): COCc1nc(-c2ccc(C(=O)NCc3ccc(OC(C)(C)C(=O)O)cc3)cc2)no1
InChIKey: XFJMAVNMEITXBO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 425.44, ALogP 3.06, HBA 7, HBD 2, PSA 123.78, QED 0.54
Compound (SMILES): O=C(CCc1cc2cc(Br)ccc2oc1=O)NO
InChIKey: QBKGBIIDSAFPRG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 312.12, ALogP 1.99, HBA 4, HBD 2, PSA 79.54, QED 0.52
Compound (SMILES): COc1ccc2oc(=O)c(CCC(=O)NO)cc2c1
InChIKey: JUDXBTMVZVWJNP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 263.25, ALogP 1.24, HBA 5, HBD 2, PSA 88.77, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc2oc(=O)c(CCC(=O)NO)cc2c1
InChIKey: OMHMZZGGFHEFEP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 289.33, ALogP 2.53, HBA 4, HBD 2, PSA 79.54, QED 0.52
Compound (SMILES): COc1ccc2oc(=O)c(CC(C)C(=O)NO)cc2c1
InChIKey: ZKDYQMMAIWPWGK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 277.28, ALogP 1.49, HBA 5, HBD 2, PSA 88.77, QED 0.5
Compound (SMILES): Cc1ccc2oc(=O)c(CC(C)C(=O)NO)cc2c1
InChIKey: HNNDIXHHVAZLIV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 261.28, ALogP 1.79, HBA 4, HBD 2, PSA 79.54, QED 0.5
Compound (SMILES): C=CCC(Cc1cc2cc(C)ccc2oc1=O)C(=O)NO
InChIKey: JSQFQIGSGKOPJH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 287.31, ALogP 2.34, HBA 4, HBD 2, PSA 79.54, QED 0.38
Compound (SMILES): Cc1ccc2oc(=O)c(CC(Cc3ccccc3)C(=O)NO)cc2c1
InChIKey: UOINUECLJZQMHR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE by fluorescent spectroscopy
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 337.38, ALogP 3.01, HBA 4, HBD 2, PSA 79.54, QED 0.43
Compound (SMILES): O=C(Cc1ccc(-c2ccc(Cl)cc2)cc1)NCc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIKey: DCTZZTABOYYDMY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 482.91, ALogP 5.13, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): CC(C)(Oc1ccc(CNC(=O)Cc2ccc(-c3ccc(Cl)cc3)cc2)cc1)C(=O)O
InChIKey: XJHZTSUBHUYMGE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.92, ALogP 5.11, HBA 3, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): COc1ccc2sc(C(=O)NCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)cc2c1
InChIKey: HAKUXQKDYZJDMN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.46, ALogP 4.1, HBA 5, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): COc1ccc2sc(C(=O)NCc3ccc(OC(C)(C)C(=O)O)cc3)cc2c1
InChIKey: DHGRMXJBZSJFNZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 399.47, ALogP 4.08, HBA 5, HBD 2, PSA 84.86, QED 0.63
Compound (SMILES): Cc1cc(C[C@H](NC(=O)OCc2ccccc2)C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc(C)c1OS(=O)(=O)c1ccccc1
InChIKey: YTFOPCGCEZSDBO-YTTGMZPUSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 655.77, ALogP 4.89, HBA 7, HBD 1, PSA 122.32, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1
InChIKey: XMTBQLRXCPOAJN-YTTGMZPUSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 641.75, ALogP 4.58, HBA 7, HBD 1, PSA 122.32, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N3CCN(C(=O)c4ccccc4)[C@@H](C)C3)cc2)cc1
InChIKey: JJIURMXFVOFAQK-CMVGPNDKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 655.77, ALogP 4.97, HBA 7, HBD 1, PSA 122.32, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)cc2)cc1
InChIKey: JJIURMXFVOFAQK-SYBRLPANSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 655.77, ALogP 4.97, HBA 7, HBD 1, PSA 122.32, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N3CCN(C(=O)c4ccccc4)C[C@@H]3C)cc2)cc1
InChIKey: JNUJCFHMAUGHCR-CMVGPNDKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 655.77, ALogP 4.97, HBA 7, HBD 1, PSA 122.32, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(C[C@@H](C(=O)N3CCN(C(=O)c4ccccc4)CC3)N(C)C(=O)OCc3ccccc3)cc2)cc1
InChIKey: ZJOPJEMIJUAIKL-XIFFEERXSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 655.77, ALogP 4.93, HBA 7, HBD 0, PSA 113.53, QED 0.22
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)N1CCN(C(=O)c2ccccc2)CC1)OCc1ccccc1
InChIKey: LQRSZKOXQWYBGF-HKBQPEDESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 672.72, ALogP 4.18, HBA 9, HBD 1, PSA 165.46, QED 0.14
Compound (SMILES): C[C@H]1CN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3ccc(C#N)cc3)cc2)NC(=O)OCc2ccccc2)CCN1C(=O)c1ccc(N(C)C)cc1
InChIKey: WPBPZBFXKSSNCY-UXCMTWRGSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 709.83, ALogP 4.6, HBA 9, HBD 1, PSA 149.35, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N3CCN(C(=O)c4ccc(N(C)C)cc4)CC3)cc2)cc1
InChIKey: CZGZKKHZQCOYBP-UMSFTDKQSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 684.82, ALogP 4.65, HBA 8, HBD 1, PSA 125.56, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)cc2)cc1
InChIKey: GAXYTEBDPNLHNU-YTTGMZPUSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 709.74, ALogP 5.6, HBA 7, HBD 1, PSA 122.32, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N3CCN(C(=O)c4ccc(F)cc4)CC3)cc2)cc1
InChIKey: HVZWUFQIJLUSFN-YTTGMZPUSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 659.74, ALogP 4.72, HBA 7, HBD 1, PSA 122.32, QED 0.24
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: GZOSMCIZMLWJML-VJLLXTKPSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human Steroid 17-alpha-hydroxylase/17,20 lyase
Measurement: IC50 ~ 1 nM (pChEMBL 9)
Descriptors: MW 349.52, ALogP 5.4, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N3CCN(C(=O)c4ccc(Br)cc4)CC3)cc2)cc1
InChIKey: DZSUYHFILIWVQO-YTTGMZPUSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 720.64, ALogP 5.35, HBA 7, HBD 1, PSA 122.32, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)NC(=O)OCc2ccccc2)CC1
InChIKey: BOMFPGRRSGKIET-NDEPHWFRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 641.72, ALogP 4.51, HBA 8, HBD 1, PSA 131.55, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2)NC(=O)OCc2ccccc2)CC1
InChIKey: WXBJXFFDQKVTGQ-NDEPHWFRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 702.62, ALogP 5.13, HBA 8, HBD 1, PSA 131.55, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3ccc(I)cc3)cc2)NC(=O)OCc2ccccc2)CC1
InChIKey: LWBTUZSOKLTANQ-NDEPHWFRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 749.62, ALogP 4.98, HBA 8, HBD 1, PSA 131.55, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3ccc(C#N)cc3)cc2)NC(=O)OCc2ccccc2)CC1
InChIKey: TVABNDCRNKQOCR-LJAQVGFWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 648.74, ALogP 4.24, HBA 9, HBD 1, PSA 155.34, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)NC(=O)OCc2ccccc2)CC1
InChIKey: LRJWZHUBZHEVRK-NDEPHWFRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 707.72, ALogP 5.27, HBA 9, HBD 1, PSA 140.78, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3ccc(CBr)cc3)cc2)NC(=O)OCc2ccccc2)CC1
InChIKey: SDJOVSOKTIZZLK-LJAQVGFWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 716.65, ALogP 5.27, HBA 8, HBD 1, PSA 131.55, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: KHDJEDOWASHAML-LJAQVGFWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 637.76, ALogP 4.68, HBA 8, HBD 1, PSA 131.55, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: KHDJEDOWASHAML-GDLZYMKVSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 637.76, ALogP 4.68, HBA 8, HBD 1, PSA 131.55, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)NS(=O)(=O)c2cccc3cnccc23)CC1
InChIKey: FZUZUIFNFGADKM-HKBQPEDESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human purinergic P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced K(+) efflux
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 731.85, ALogP 4.52, HBA 10, HBD 1, PSA 165.17, QED 0.21
Compound (SMILES): O=C(O)c1cc(=O)cc(C(=O)O)[nH]1
InChIKey: XTLJJHGQACAZMS-UHFFFAOYSA-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 Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 183.12, ALogP -0.23, HBA 3, HBD 3, PSA 107.46, QED 0.59
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)C2
InChIKey: RTZKSTLPRTWFEV-OLZOCXBDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 400.47, ALogP 4.49, HBA 6, HBD 0, PSA 55.38, QED 0.75
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@@](C)(O)C2
InChIKey: ZWRRJEICIPUPHZ-MYODQAERSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 416.47, ALogP 3.6, HBA 7, HBD 1, PSA 75.61, QED 0.82
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2
InChIKey: YEFOAORQXAOVJQ-RZFZLAGVSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.51, ALogP 3.89, HBA 7, HBD 1, PSA 75.61, QED 0.74
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@H](C)[C@H](C)C2
InChIKey: JEJFTTRHGBKKEI-OKILXGFUSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.51, ALogP 4.78, HBA 6, HBD 0, PSA 55.38, QED 0.68
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccccc1
InChIKey: UFCGDBKFOKKVAC-DSASHONVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by N-demethylation of erythromycin
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 536.58, ALogP 4.96, HBA 9, HBD 1, PSA 101.91, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCC[C@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: HYTRMQSKFNHZJQ-FYYLOGMGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.51, ALogP 3.92, HBA 5, HBD 3, PSA 100.55, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCC[C@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: OXTQTRNMDRGLGO-IFMALSPDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.48, ALogP 3.53, HBA 5, HBD 3, PSA 100.55, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: HYTRMQSKFNHZJQ-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.51, ALogP 3.92, HBA 5, HBD 3, PSA 100.55, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: OXTQTRNMDRGLGO-RBBKRZOGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 419.48, ALogP 3.53, HBA 5, HBD 3, PSA 100.55, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@H]3CCC[C@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: OXTQTRNMDRGLGO-IRLDBZIGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.48, ALogP 3.53, HBA 5, HBD 3, PSA 100.55, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3CCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: GCUJRHBDOOTROU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 405.45, ALogP 3.14, HBA 5, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CCS)cc1
InChIKey: ARGOMDGUBFAFLZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 270.38, ALogP 1.79, HBA 4, HBD 1, PSA 43.37, QED 0.66
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: FAAUHWULQKLSFX-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 434.5, ALogP 2.34, HBA 6, HBD 4, PSA 112.58, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CCCS)cc1
InChIKey: CARKQNSZFCLNKM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 284.4, ALogP 2.18, HBA 4, HBD 1, PSA 43.37, QED 0.64
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CCS)cc1
InChIKey: LRESJQHCTORZKX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 269.39, ALogP 1.83, HBA 4, HBD 2, PSA 46.17, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@H]3CNCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: LLSVCNPSBKMSMJ-UNMCSNQZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 434.5, ALogP 2.34, HBA 6, HBD 4, PSA 112.58, QED 0.35
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CCCS)cc1
InChIKey: ROMWCNAWMYPXJK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 283.42, ALogP 2.22, HBA 4, HBD 2, PSA 46.17, QED 0.62
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: LLSVCNPSBKMSMJ-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 434.5, ALogP 2.34, HBA 6, HBD 4, PSA 112.58, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(C)(C)C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VMOZPKFTEJFSFL-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.6, ALogP 3.85, HBA 6, HBD 3, PSA 103.79, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(CCN(C)C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: GPMYKOGAWSCJCE-AZGAKELHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.62, ALogP 2.61, HBA 7, HBD 3, PSA 107.03, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCO[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: JEYWSEIQOOZERG-YADHBBJMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.48, ALogP 2.91, HBA 6, HBD 3, PSA 109.78, QED 0.41
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: RHKVTWOHZUDRRL-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 435.48, ALogP 2.76, HBA 6, HBD 3, PSA 109.78, QED 0.41
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3COCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: JGFDLAQFMZZGPG-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 435.48, ALogP 2.76, HBA 6, HBD 3, PSA 109.78, QED 0.41
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2CCC(S)C2)cc1
InChIKey: MGTOBLJTRIDRIH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 310.44, ALogP 2.71, HBA 4, HBD 1, PSA 43.37, QED 0.69
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)[C@@H]2CCC[C@@H](S)C2)cc1
InChIKey: MWJINRBCZKGRGC-GDBMZVCRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 324.47, ALogP 3.1, HBA 4, HBD 1, PSA 43.37, QED 0.68
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)[C@@H]2CCC[C@@H](S)C2)cc1
InChIKey: HVQVSRYAFQSVJD-GDBMZVCRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 323.48, ALogP 3.14, HBA 4, HBD 2, PSA 46.17, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIKey: CADWTJXIMYKCPI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 573.07, ALogP 4.79, HBA 5, HBD 1, PSA 100.62, QED 0.36
Compound (SMILES): Cn1ccnc1-c1ccc(N2CCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIKey: AKTKFZRKASJNAZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 498.97, ALogP 4.12, HBA 5, HBD 1, PSA 84.3, QED 0.45
Compound (SMILES): N#Cc1ncccc1-c1ccc(N2CCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIKey: PEINEPXBFLVFAH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 520.97, ALogP 4.65, HBA 5, HBD 1, PSA 103.16, QED 0.41
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2ccncc2)cc1F
InChIKey: JARTVXTXEHGVLK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 495.96, ALogP 4.78, HBA 4, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-n2cccn2)cc1F
InChIKey: ILGUTMWZAPDUFC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 484.94, ALogP 3.9, HBA 5, HBD 1, PSA 84.3, QED 0.47
Compound (SMILES): Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1
InChIKey: CZFFBEXEKNGXKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3'-processing and strand transfer activity using 21-mer U5B/U5A duplex oligonucleotides after 1 hr
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.42, ALogP 0.91, HBA 9, HBD 3, PSA 152.24, QED 0.51
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-n2ccnc2)cc1F
InChIKey: UMZRAXUPAKFDQI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 484.94, ALogP 3.9, HBA 5, HBD 1, PSA 84.3, QED 0.47
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2cccnc2)cc1F
InChIKey: JHSDONNXLGECJP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 495.96, ALogP 4.78, HBA 4, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): Cn1cnc(-c2ccc(N3CCC(NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)c(F)c2)c1
InChIKey: QFACWSXUQSDZJO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 498.97, ALogP 4.12, HBA 5, HBD 1, PSA 84.3, QED 0.45
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2ccoc2)cc1F
InChIKey: OEIJIKCMFFYDAT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 484.94, ALogP 4.98, HBA 4, HBD 1, PSA 79.62, QED 0.43
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2ccccc2)cc1F
InChIKey: ZDBTYHSHLLRKTK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 494.98, ALogP 5.38, HBA 3, HBD 1, PSA 66.48, QED 0.4
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2ccccc2)cn1
InChIKey: BJIDMLCNZZKMIH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.97, ALogP 4.64, HBA 4, HBD 1, PSA 79.37, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIKey: GFNBLRVHGQFIQU-ACCUITESSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 555.07, ALogP 4.31, HBA 6, HBD 1, PSA 100.62, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3cc4ccc(Cl)cc4s3)C2=O)c(F)c1
InChIKey: KPQIAHUXGBJGEW-ACCUITESSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 605.13, ALogP 5.46, HBA 6, HBD 1, PSA 100.62, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)cc3)C2=O)c(F)c1
InChIKey: VMWBUJQMUMVTRC-FYWRMAATSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 549.05, ALogP 4.25, HBA 5, HBD 1, PSA 100.62, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCC(NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c(F)c1
InChIKey: AGGUXHLPVWPMGW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 580.08, ALogP 4.24, HBA 7, HBD 1, PSA 113.51, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCC(NS(=O)(=O)c3cc4ccc(Cl)cc4o3)C2=O)c(F)c1
InChIKey: WXJFYWVEBPDPFE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 563.03, ALogP 4.38, HBA 6, HBD 1, PSA 113.76, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCC(NS(=O)(=O)c3cc4cc(Cl)ccc4o3)C2=O)c(F)c1
InChIKey: RPEBFLBSZDYQHK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 563.03, ALogP 4.38, HBA 6, HBD 1, PSA 113.76, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1
InChIKey: CTYWKWPOEWEKJN-ZRDIBKRKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to Coagulation factor Xa (unknown origin) assessed as inhibition constant
Measurement: Ki <= 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 539.06, ALogP 2.81, HBA 7, HBD 2, PSA 139.53, QED 0.47
Compound (SMILES): CNS(=O)(=O)c1ccccc1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1
InChIKey: LYSXNUYBLRZDFY-ACCUITESSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 553.09, ALogP 3.07, HBA 7, HBD 2, PSA 125.54, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1
InChIKey: DOQDNPCVZCNUQZ-ACCUITESSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 538.07, ALogP 3.56, HBA 7, HBD 1, PSA 113.51, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1
InChIKey: UHAXHIIUCATPBX-ACCUITESSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by chromogenic assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 553.09, ALogP 3.53, HBA 7, HBD 2, PSA 125.54, QED 0.44
Compound (SMILES): CN(C)S(=O)(=O)c1ccccc1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1
InChIKey: LLWQJQVMOJMEHD-WYMLVPIESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 567.11, ALogP 3.41, HBA 7, HBD 1, PSA 116.75, QED 0.45
Compound (SMILES): N#Cc1ccccc1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1
InChIKey: DRSCUEUJYYKHLG-ZRDIBKRKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 484.99, ALogP 4.03, HBA 6, HBD 1, PSA 103.16, QED 0.57
Compound (SMILES): CN(C)C(=O)c1ccccc1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1
InChIKey: NPLLKOBXORMYRT-WYMLVPIESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 531.06, ALogP 3.86, HBA 6, HBD 1, PSA 99.68, QED 0.5
Compound (SMILES): O=C1C(NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-c2ccccc2C(F)(F)F)cn1
InChIKey: DYLIAHZHSNMERV-ZRDIBKRKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 527.98, ALogP 5.18, HBA 5, HBD 1, PSA 79.37, QED 0.48
Compound (SMILES): CN(c1ccccc1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1)S(C)(=O)=O
InChIKey: DUNQQPSQOQKYDT-WYMLVPIESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 567.11, ALogP 3.55, HBA 7, HBD 1, PSA 116.75, QED 0.45
Compound (SMILES): CC(C)Oc1ccccc1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1
InChIKey: YPWKZNGPZDIFTD-WYMLVPIESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 518.06, ALogP 4.95, HBA 6, HBD 1, PSA 88.6, QED 0.46
Compound (SMILES): CC(C)(C)c1ccccc1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1
InChIKey: AIAUAKCFSNYUQF-FYWRMAATSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by chromogenic assay
Measurement: Ki = 2334 nM (pChEMBL 5.630000114440918)
Descriptors: MW 516.09, ALogP 5.46, HBA 5, HBD 1, PSA 79.37, QED 0.47
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)[nH]c2ccccc2c1=O
InChIKey: WYSHFULBWPYWMP-INIZCTEOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human mu-calpain
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 377.4, ALogP 1.23, HBA 4, HBD 3, PSA 122.12, QED 0.56
Compound (SMILES): CNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]c2ccccc2c(=O)c1C
InChIKey: GKMRRUCIKFBWMM-KRWDZBQOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human mu-calpain
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 391.43, ALogP 1.49, HBA 4, HBD 3, PSA 108.13, QED 0.55
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]c2ccccc2c(=O)c1C
InChIKey: MPKGRSUJFDIEAU-SFHVURJKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human mu-calpain
Measurement: IC50 = 40170 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.45, ALogP 1.88, HBA 4, HBD 3, PSA 108.13, QED 0.52
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NC(C)C)[nH]c2ccccc2c1=O
InChIKey: LHVJFVFVONATPO-IBGZPJMESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human mu-calpain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.48, ALogP 2.27, HBA 4, HBD 3, PSA 108.13, QED 0.51
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)[nH]c2ccccc2c1=O
InChIKey: LFRRZGITASIXTB-QHCPKHFHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human mu-calpain
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 467.53, ALogP 3.06, HBA 4, HBD 3, PSA 108.13, QED 0.35
Compound (SMILES): COc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c3ccccc3c(=O)c2C)cc1
InChIKey: OVKIGFKPHGNQPU-DEOSSOPVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human mu-calpain
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 497.55, ALogP 3.07, HBA 5, HBD 3, PSA 117.36, QED 0.31
Compound (SMILES): COc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c3ccccc3c(=O)c2C)cc1OC
InChIKey: LQNSXPJEKWTUPK-QHCPKHFHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human mu-calpain
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 527.58, ALogP 3.08, HBA 6, HBD 3, PSA 126.59, QED 0.27
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccc(F)cc2)[nH]c2ccccc2c1=O
InChIKey: BMUCAMYIELEPCV-QHCPKHFHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human mu-calpain
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 485.52, ALogP 3.2, HBA 4, HBD 3, PSA 108.13, QED 0.33
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)[nH]c2ccccc2c1=O
InChIKey: UJUIJEWKZRHLBS-QFIPXVFZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human mu-calpain
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 468.51, ALogP 2.46, HBA 5, HBD 3, PSA 121.02, QED 0.34
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCc2ccccc2)[nH]c2ccccc2c1=O
InChIKey: GTWQVINVJBGZNG-DEOSSOPVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human mu-calpain
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 481.55, ALogP 3.11, HBA 4, HBD 3, PSA 108.13, QED 0.32
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c3ccccc3c(=O)c2C)cc1
InChIKey: XLFMAUBWHRIARE-VWLOTQADSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human mu-calpain
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 511.58, ALogP 3.11, HBA 5, HBD 3, PSA 117.36, QED 0.28
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCc2ccccn2)[nH]c2ccccc2c1=O
InChIKey: HESGOKFAHFGOJV-QHCPKHFHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human mu-calpain
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 482.54, ALogP 2.5, HBA 5, HBD 3, PSA 121.02, QED 0.32
Compound (SMILES): Oc1cc(Cc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O
InChIKey: WIAKRAUTQVUHHL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human recombinant PTB1B using pNPP as substrate after 3 mins
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 547.82, ALogP 5.15, HBA 4, HBD 4, PSA 80.92, QED 0.39
Compound (SMILES): Oc1ccc(Cc2ccc(O)c(O)c2)cc1O
InChIKey: GGOBECRWBXYXEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human CA6 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 13692 nM (pChEMBL 4.860000133514404)
Descriptors: MW 232.24, ALogP 2.1, HBA 4, HBD 4, PSA 80.92, QED 0.6
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)cc1
InChIKey: FOMAIMPXVLHOCI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 489.41, ALogP 5.89, HBA 6, HBD 3, PSA 91.41, QED 0.33
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCN(CCC2CCS(=O)(=O)C2)CC1
InChIKey: SIOWVROFOZTBLX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 by [35S]GTP-gamma-S binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 501.49, ALogP 4.13, HBA 4, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): CC(=O)N1CCC(CN2CCC(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIKey: PTFUNZGOMIDWBC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 by [35S]GTP-gamma-S binding assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 494.48, ALogP 4.57, HBA 3, HBD 2, PSA 64.68, QED 0.6
Compound (SMILES): CC(C)(C)C(=O)N1CCC(CN2CCC(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIKey: AIURXVGBLMZIOF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 by [35S]GTP-gamma-S binding assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 536.56, ALogP 5.59, HBA 3, HBD 2, PSA 64.68, QED 0.49
Compound (SMILES): CN(C)CCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
InChIKey: VKTZJUABBWIAJQ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 319.43, ALogP 3.27, HBA 2, HBD 2, PSA 34.94, QED 0.57
Compound (SMILES): CCN(CC)CCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
InChIKey: ACFBMJRLCXKTKH-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 347.49, ALogP 4.05, HBA 2, HBD 2, PSA 34.94, QED 0.52
Compound (SMILES): CC(CN(C)C)Nc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
InChIKey: IXVLVAMRDAXUBP-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.46, ALogP 3.66, HBA 2, HBD 2, PSA 34.94, QED 0.56
Compound (SMILES): C[n+]1c2ccccc2c(NC2CCNCC2)c2[nH]c3ccccc3c21.[Cl-]
InChIKey: GRLHUXVTIXQJHW-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.44, ALogP 3.46, HBA 2, HBD 3, PSA 43.73, QED 0.49
Compound (SMILES): CN(C)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
InChIKey: VIGAAZUWBHSXDF-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 333.46, ALogP 3.66, HBA 2, HBD 2, PSA 34.94, QED 0.43
Compound (SMILES): CCN(CC)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
InChIKey: CXQPIKXYNDUORQ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 361.51, ALogP 4.44, HBA 2, HBD 2, PSA 34.94, QED 0.38