lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CSSSSC[C@@H]3NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CSSSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CSSSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(N)=O)NC1=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CSSSSC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N4)NC3=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCN=C(N)N)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: ZLKHOOSBNUOOBR-LXDMXSLBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Effective concentration against mouse Melanocortin 3 receptor
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 5511.8
Compound (SMILES): CC(=O)NN[C@H]1CSSSSC[C@@H]2NC(=O)[C@@H]3CSSSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H]4CSSSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CSSSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc5c[nH]cn5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC2=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NN(Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N4
InChIKey: VXPXNPZGHGRGER-GVUQCVNKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Effective concentration against mouse Melanocortin 3 receptor
Measurement: EC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 4418.35
Compound (SMILES): CC(C)CCc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: GFNWQHUTDMIXGV-MSOLQXFVSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.52, ALogP 3.7, HBA 5, HBD 0, PSA 53.73, QED 0.78
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ncc[nH]2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: AVZGVMQOUWKHNB-CVEARBPZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.47, ALogP 2.43, HBA 6, HBD 1, PSA 82.41, QED 0.73
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2CCO)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: KJZFWWGEUGRCKR-CABCVRRESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 1.65, HBA 6, HBD 1, PSA 73.96, QED 0.89
Compound (SMILES): CC12CCC3C(C(=O)C=C4CCCCC43C)C1CCC2=O
InChIKey: SVDSXMKJDCDWLU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC12CCC3C4CCCCC4=CC(=O)C3C1CCC2=O
InChIKey: YRRGNZGUKMXMKK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 272.39, ALogP 3.7, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): Cc1nc2c(n1Cc1ccccc1)N1CC3(CCCC3)N=C1N(C)C2=O
InChIKey: XHBWSWWRJPPKTF-UHFFFAOYSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.44, ALogP 2.81, HBA 5, HBD 0, PSA 53.73, QED 0.84
Compound (SMILES): CCS(=O)(=O)Nc1cccc(N(Cc2ccccc2)Cc2ccccc2)c1C
InChIKey: BWDOSZCEEIQXJI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Functional activity towards human Glucocorticoid receptor in genetically engineered cell line containing glucocorticoid response element and reporter gene encoding a secreted form of alkaline phosphatase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.54, ALogP 4.96, HBA 3, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2cccnc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: VTSBKELYNFGGFW-MOPGFXCFSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.5, ALogP 3.1, HBA 6, HBD 0, PSA 66.62, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1cccc(N(Cc2ccccc2)Cc2ccccc2)c1CO
InChIKey: VIZJBWNADGOMCJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 396.51, ALogP 3.76, HBA 4, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(CC(F)(F)F)c3c2C1
InChIKey: LKUMKJQSYINUSG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of the radioligand [3H]spiperone from D2 receptor
Measurement: Ki = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.44, ALogP 5.25, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c2c(c1O)COP(=O)(O)OC2
InChIKey: GGJCEYXTBFQGRQ-WUKNDPDISA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Compound was tested in a functional ion channel assay of ATP-induced current at recombinant rat P2X3 receptor expressed in Xenopus oocytes.
Measurement: IC50 = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 495.38, ALogP 2.15, HBA 11, HBD 4, PSA 222.34, QED 0.27
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C(=O)C(N)=O)c3c2C1
InChIKey: YHKGAKFTSNNUIP-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 341.46, ALogP 2.82, HBA 3, HBD 2, PSA 79.19, QED 0.6
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CSSSSC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: OKOCHODOEYLAGS-IYYUMRKJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Effective concentration against mouse Melanocortin 3 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1437.72
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C(=O)C(N)=O)c3c2C1
InChIKey: YHKGAKFTSNNUIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 341.46, ALogP 2.82, HBA 3, HBD 2, PSA 79.19, QED 0.6
Compound (SMILES): COc1cccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)c1
InChIKey: FXPSJROJKAQZAS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Functional activity towards human Glucocorticoid receptor in genetically engineered cell line containing glucocorticoid response element and reporter gene encoding a secreted form of alkaline phosphatase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 410.54, ALogP 4.58, HBA 4, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): COc1ccc([S+]([O-])c2ccc(C(C)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: YQGXZPSEAUHNIN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 426.63, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]c(C#N)cc3c2C1
InChIKey: WDDZPZKGLZNGEH-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of the radioligand [3H]spiperone from D2 receptor
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): CC12CCCCC1=CC(=O)C1C2CCC2(C)C(O)CCC12
InChIKey: JSCPJFKOQRKNTI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C(=O)c4ccccc4)c3c2C1
InChIKey: WYHYLXRVYVASMT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO-K1 cells, using [3H]U-86170 as the radioligand.
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 374.53, ALogP 5.38, HBA 2, HBD 1, PSA 36.1, QED 0.56
Compound (SMILES): CN1C(=O)c2c(nc(C(F)(F)F)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: LHOSZRWWPIJINL-OLZOCXBDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 389.38, ALogP 3.13, HBA 5, HBD 0, PSA 53.73, QED 0.79
Compound (SMILES): CN1C(=O)c2c(nc(CC3CCCCC3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: PVDZNAVTENBGLF-UXHICEINSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 417.56, ALogP 4.24, HBA 5, HBD 0, PSA 53.73, QED 0.75
Compound (SMILES): C1=C(c2nc3ccccc3[nH]2)CCN(Cc2ccccc2)C1
InChIKey: WWKHLSANYDLDKY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD3 expressed in CHO cells
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 289.38, ALogP 3.85, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): COc1ccc(N2CCCNCC2)cn1
InChIKey: SYCMNXTXRHUPAZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 207.28, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.78
Compound (SMILES): CCSc1ccc(N2CCCNCC2)cn1
InChIKey: GOLBTOIFBMVFTQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 237.37, ALogP 1.99, HBA 4, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): CC12CCC3C(C(=O)C=C4CCCCC43CO)C1CCC2=O
InChIKey: NCWRHWYERRAYID-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 302.41, ALogP 3.06, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CN1C(=O)c2[nH]c(CC3CCCCC3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: ZOPIGCPZQTUMFC-OLZOCXBDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 327.43, ALogP 2.72, HBA 4, HBD 1, PSA 64.59, QED 0.91
Compound (SMILES): CC12CCC3C(CC=C4CCCCC43CO)C1CCC2O
InChIKey: NGYZCWFJXYBEIT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for aromatase cytochrome P45019A1 by analysis of Dixon plot
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 290.45, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CCCN(CCC)C1CCc2ccc3c(c2C1)N(C=O)CC3
InChIKey: XTSIAWSUYQFEKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of the radioligand [3H]spiperone from D2 receptor
Measurement: Ki > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 300.45, ALogP 3.18, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): Clc1ccc(CN2CC=C(c3nc4cc(Cl)ccc4o3)CC2)cc1
InChIKey: OETFULLTUNJRQW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD3 expressed in CHO cells
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 359.26, ALogP 5.42, HBA 3, HBD 0, PSA 29.27, QED 0.62
Compound (SMILES): Clc1ccc2sc(C3=CCN(Cc4ccccc4)CC3)nc2c1
InChIKey: ZDICBICTFYTIFR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD3 expressed in CHO cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 340.88, ALogP 5.24, HBA 3, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccc4ccccc4c3)cc2C(=O)NO)cc1
InChIKey: PCSKPZLQCNGMCY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 553.64, ALogP 5.73, HBA 6, HBD 2, PSA 108.83, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3cccc(C(F)(F)F)c3)cc2C(=O)NO)cc1
InChIKey: RMZUAMXVNUZHBB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 571.58, ALogP 5.6, HBA 6, HBD 2, PSA 108.83, QED 0.21
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
InChIKey: YCKRBYBOMGAOET-DEOSSOPVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 560.63, ALogP 3.33, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
InChIKey: YCKRBYBOMGAOET-XMMPIXPASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 560.63, ALogP 3.33, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): Cc1ccc(CC2(O)CCN(C[C@H](O)Cc3ccc(O)cc3)CC2)cc1
InChIKey: MAQRRFANFOCRSD-OAQYLSRUSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Evaluated for in vitro inhibition of recombinant rat NR1C/2B receptor expressed in xenopus oocytes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 355.48, ALogP 2.67, HBA 4, HBD 3, PSA 63.93, QED 0.75
Compound (SMILES): CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: RANJJVIMTOIWIN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability of compound to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the cloned human Gonadotropin-releasing hormone receptor was evaluated
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 657.78, ALogP 7.85, HBA 7, HBD 1, PSA 80.64, QED 0.15
Compound (SMILES): COc1cc(N2C(=O)c3ccc(C(=O)NCC(O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc(OC)c1OC
InChIKey: ZVZCHVBOZRWHPS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 632.71, ALogP 3.21, HBA 10, HBD 2, PSA 130.11, QED 0.29
Compound (SMILES): Oc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: PAXXIJHKIXSMOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd = 316 nM (pChEMBL 6.5)
Descriptors: MW 313.36, ALogP 4.51, HBA 3, HBD 2, PSA 61.8, QED 0.58
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)CC1
InChIKey: CCJMGYBFMJJAIY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 558.64, ALogP 2.89, HBA 8, HBD 3, PSA 122.65, QED 0.34
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)NCC(O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1OC
InChIKey: AVHKKQNVOUECLU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 602.69, ALogP 3.2, HBA 9, HBD 2, PSA 120.88, QED 0.32
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)CC1
InChIKey: UQMPYAUGLXZWSM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 587.63, ALogP 3.1, HBA 9, HBD 2, PSA 145.56, QED 0.21
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(C(=O)NC[C@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: IQRXOCGLSGCNLE-VWLOTQADSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 556.66, ALogP 3.5, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21
InChIKey: YOILXOMTHPUMRG-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for [3H]N-propylnorapomorphine (NPA) Dopamine receptor D2
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): C[C@H](Nc1cc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)ccn1)c1ccccc1
InChIKey: ZLQKJFNLHHGAQF-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 1
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 505.59, ALogP 6.81, HBA 5, HBD 2, PSA 54.77, QED 0.3
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIKey: JCSREICEMHWFAY-HUUCEWRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for antagonist binding affinity by measuring displacement of [3H]spiperone from Human Dopamine receptor D3 expressed in CHO K-1 cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 247.34, ALogP 2.49, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cn(C)nn4)nn23)no1
InChIKey: NZMJFRXKGUCYNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha-3-beta-3-gamma-2 expressed in L(tk-) cells 
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1
InChIKey: YTGZSWOWFGVAFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 358.36, ALogP 3.21, HBA 8, HBD 0, PSA 91.23, QED 0.49
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1
InChIKey: LQTJOPPTSIYEES-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 585.71, ALogP 3.25, HBA 8, HBD 2, PSA 105.66, QED 0.35
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)n1)c1ccccc1
InChIKey: QICPQLFMWYQJGX-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 2
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 506.58, ALogP 6.2, HBA 6, HBD 2, PSA 67.66, QED 0.33
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cnn(C)n4)nn23)no1
InChIKey: JNJUWXAKLRKXII-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(C)(C)C)cc2)C3=O)CC1
InChIKey: REFOHXNLQXATAB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 598.74, ALogP 4.48, HBA 7, HBD 2, PSA 102.42, QED 0.35
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
InChIKey: RHILFWFBQHFQIB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 546.6, ALogP 2.94, HBA 7, HBD 2, PSA 102.42, QED 0.4
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C
InChIKey: PJFKNTBUDOJUIM-KCRUJQDRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 954.98, ALogP 7.3, HBA 14, HBD 1, PSA 179.91, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cccc2C(=O)NO)cc1
InChIKey: AINJYWXKBKRQSX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.48, ALogP 2.91, HBA 6, HBD 2, PSA 108.83, QED 0.44
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)C2(CCCCC2)C(=O)N3)c1
InChIKey: LCGYUHWSQNIRBE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 302.38, ALogP 4.38, HBA 2, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): Oc1ccc([C@@H]2Sc3ccc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: YFBBUNQHPDYKHQ-SXOMAYOGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): COc1cc2c(cn1)C1NCCC1CC2
InChIKey: PXBSPNGMNRTLCH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Compound was evaluated for agonist activity against activated human recombinant aNicotinic acetylcholine receptor alpha4-beta2 in Xenopus Oocytes
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 204.27, ALogP 1.69, HBA 3, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CN2[C@@H]3CC[C@H]2C[C@H](c2c[nH]c4ccc(O)cc24)C3)CC1
InChIKey: DKMPNHJOVOVCMF-VSHVGKGISA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor was determined
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 552.55, ALogP 7.28, HBA 3, HBD 3, PSA 68.36, QED 0.28
Compound (SMILES): CC(C)C[C@H](/N=C(\S)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: PBGWAVOGQYCEPE-UDYGKFQRSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Inhibitory activity against aminopeptidase B
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 324.45, ALogP 1.74, HBA 4, HBD 4, PSA 95.91, QED 0.33
Compound (SMILES): CC(C)CCNC(=O)[C@H](S)[C@@H](N)Cc1ccccc1
InChIKey: RCNIJPUWEALHAZ-UONOGXRCSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Inhibitory activity against aminopeptidase B
Measurement: Ki = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.44, ALogP 2.02, HBA 3, HBD 3, PSA 55.12, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1
InChIKey: ZOLCDBJAUYIOTD-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity against cloned human beta1-AR (beta-2-adrenergic receptor) in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.63, ALogP 3.51, HBA 6, HBD 3, PSA 103.89, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3cccc4[nH]c(O)nc34)CC2)cc1
InChIKey: SCWJRUNVWHPJGD-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity against cloned human beta1-AR (beta-2-adrenergic receptor) in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.56, ALogP 1.46, HBA 8, HBD 4, PSA 137.01, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccccc3)cc2C(=O)NO)cc1
InChIKey: MWNWUYJAANVQLN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 503.58, ALogP 4.58, HBA 6, HBD 2, PSA 108.83, QED 0.27
Compound (SMILES): COc1ccc(N2CCN(CCC3OCCc4cc(C(N)=O)ccc43)CC2)cc1
InChIKey: OCFFXDBBLHVFSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1A receptor from cloned Human membranes
Measurement: Ki = 2463 nM (pChEMBL 5.610000133514404)
Descriptors: MW 395.5, ALogP 2.62, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): Nc1c(Cl)cc(S(N)(=O)=O)cc1I
InChIKey: XMYFNJCFYZLWBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.55, ALogP 1.17, HBA 3, HBD 2, PSA 86.18, QED 0.6
Compound (SMILES): Nc1c(Cl)cc(S(N)(=O)=O)cc1Br
InChIKey: YJUGISJKPREUNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 285.55, ALogP 1.33, HBA 3, HBD 2, PSA 86.18, QED 0.76
Compound (SMILES): Nc1c(Cl)cc(S(N)(=O)=O)cc1Cl
InChIKey: DVZMRTJKNJKEGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 241.1, ALogP 1.22, HBA 3, HBD 2, PSA 86.18, QED 0.72
Compound (SMILES): Nc1c(F)cc(S(N)(=O)=O)cc1I
InChIKey: KDXNVSMWRXCNMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 316.09, ALogP 0.66, HBA 3, HBD 2, PSA 86.18, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: CZYVJSTWDMVAFM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 506.38, ALogP 3.68, HBA 6, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): CCN(CC)Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c(C(=O)NO)c1
InChIKey: WRNMBFWQBKEBIX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 511.64, ALogP 4.36, HBA 6, HBD 2, PSA 99.18, QED 0.29
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=O)N2
InChIKey: JMUPKDBUVCZLQS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity as progesterone receptor induced alkaline phosphatase activity in T47D human breast cancer cells
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 281.31, ALogP 3.36, HBA 4, HBD 1, PSA 67.05, QED 0.87
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2Cc1ccc2nsnc2c1
InChIKey: LQKHSTBTPGBUTB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membrane Endothelin B receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 487.54, ALogP 5.58, HBA 8, HBD 1, PSA 95.7, QED 0.32
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: ZDRROEWAOPXRJQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 657.59, ALogP 7.52, HBA 5, HBD 2, PSA 95.94, QED 0.12
Compound (SMILES): CCOc1noc2c1CNCCC2
InChIKey: JGSYDDJSPMMTRM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M3 determined by receptor selection and amplification technology (R-SAT)
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 182.22, ALogP 1.11, HBA 4, HBD 1, PSA 47.29, QED 0.74
Compound (SMILES): C#CCOc1noc2c1CNCCC2
InChIKey: VBFXRCFWGDRJKA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M3 determined by receptor selection and amplification technology (R-SAT)
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 192.22, ALogP 0.72, HBA 4, HBD 1, PSA 47.29, QED 0.7
Compound (SMILES): CNC(=O)c1ccc2c(c1)CCO[C@@H]2CCN1CCN(c2ccc(OC)cc2)CC1
InChIKey: UDLSEQDYARNKTL-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 2A receptor from cloned Human membranes.
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 409.53, ALogP 2.88, HBA 5, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2Cc1ccc2nonc2c1
InChIKey: PDDMKQWEOKOAQN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Potency at Endothelin A receptor was determined
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.47, ALogP 5.11, HBA 8, HBD 1, PSA 108.84, QED 0.35
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccc(C(=O)O)cc3)cc2)c2c(N)ncnc21
InChIKey: WTELJZVTIRTWRA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 388.43, ALogP 4.75, HBA 6, HBD 2, PSA 103.26, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(CC[C@H]3OCCc4cc(C(N)=O)ccc43)CC2)cc1
InChIKey: OCFFXDBBLHVFSW-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1A receptor from cloned Human membranes.
Measurement: Ki > 3356 nM (pChEMBL 5.473999977111816)
Descriptors: MW 395.5, ALogP 2.62, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[K+]
InChIKey: OXCMYAYHXIHQOA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
InChIKey: WZOZEZRFJCJXNZ-ZBFHGGJFSA-N
Target: ADC-11 (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: D6NSM8
Assay: Activity of Acinetobacter baumannii ADC-11 beta-lactamase
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.46, ALogP 0.1, HBA 8, HBD 3, PSA 148.26, QED 0.41
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2n1
InChIKey: WKAAYYBBGYEZQQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonistic activity of quinpirole stimulation of mitogenesis in human Dopamine receptor D3 transfected CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.39, ALogP 4.27, HBA 5, HBD 1, PSA 61.36, QED 0.54
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(I)cc1
InChIKey: UKOYDIULRIOVQF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonistic activity of quinpirole stimulation of mitogenesis in human Dopamine receptor D3 transfected CHO cells
Measurement: EC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 532.25, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1OC
InChIKey: HRSJXESMWJIICU-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity against cloned human beta1-AR (beta-2-adrenergic receptor) in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.65, ALogP 3.52, HBA 7, HBD 3, PSA 113.12, QED 0.28
Compound (SMILES): CC(C)Oc1noc2c1CNCCC2
InChIKey: XTTVTDWUFDGHOL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M5 determined by receptor selection and amplification technology (R-SAT)
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 196.25, ALogP 1.5, HBA 4, HBD 1, PSA 47.29, QED 0.78
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CC(NC[C@H](O)c3ccc(O)cc3)C2)cc1
InChIKey: RTZATHWISXFFBI-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity against cloned human beta1-AR (beta-2-adrenergic receptor) in CHO cells
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 420.53, ALogP 2.27, HBA 6, HBD 3, PSA 99.1, QED 0.51
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(C(=O)NCCCN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: CSXUKDQJFRHATO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 540.66, ALogP 4.52, HBA 6, HBD 1, PSA 82.19, QED 0.32
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: SGVBRIHFEULKBC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 432.35, ALogP 4.19, HBA 4, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3cccc(C#N)c3)cc21
InChIKey: HVXMMYUSBANZAI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 278.31, ALogP 4.02, HBA 3, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(Cc3cccnc3)c3c(C)cccc3C(=O)NO)cc2)cc1
InChIKey: WMBVCTBFQRRSBU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 503.58, ALogP 4.58, HBA 6, HBD 2, PSA 108.83, QED 0.27
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: FJRQWHSKVHCEKG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 581.49, ALogP 5.95, HBA 5, HBD 2, PSA 95.94, QED 0.2
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1c2ccccc2-c2ccccc21
InChIKey: LIOYKDHOQLNTTQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 480.44, ALogP 5.43, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C1(CCCCC1)C(=O)N2
InChIKey: WMIPEGGWIZEEMY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]R5020 from human PR in human T47D cells by whole cell assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 305.38, ALogP 3.72, HBA 3, HBD 1, PSA 57.82, QED 0.87
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: WPLCSVMMEFEPPZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 480.44, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
InChIKey: YCKRBYBOMGAOET-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 560.63, ALogP 3.33, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)CC1
InChIKey: FXVQHGIESKOKTM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 542.64, ALogP 3.19, HBA 7, HBD 2, PSA 102.42, QED 0.4
Compound (SMILES): Cc1cc(C)c(N(C)S(=O)(=O)c2ccc(Sc3ccccc3)cc2)c(C(=O)NO)c1
InChIKey: RRSNDPJAXNKWJB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.56, ALogP 4.4, HBA 5, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: HZMBQYFOWZCHKD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 446.38, ALogP 4.58, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): COC(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: XUMOXZBAIWUITO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for the inhibition of 5-lipoxygenase (5-Lpo) in rat whole blood.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 361.47, ALogP 5.61, HBA 4, HBD 0, PSA 31.35, QED 0.45
Compound (SMILES): Cc1cccc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIKey: QYEGLTVXUKXPSD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.46, ALogP 3.13, HBA 6, HBD 2, PSA 108.83, QED 0.47
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)CC1
InChIKey: UBKDEKNQGPCIFQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 542.64, ALogP 3.92, HBA 7, HBD 2, PSA 102.42, QED 0.31
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)CC1
InChIKey: ZEGBQBDRCBJTSW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 560.63, ALogP 3.33, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): COc1ccccc1N1C(=O)c2ccc(C(=O)NCC(O)CN3CCN(c4ccccc4OC(C)C)CC3)cc2C1=O
InChIKey: IDSYRZJPBIXBRS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 572.66, ALogP 3.2, HBA 8, HBD 2, PSA 111.65, QED 0.36
Compound (SMILES): Cc1cccc(N2C(=O)c3ccc(C(=O)NCC(O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)c1
InChIKey: LWTOWQIZIKMJKD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 556.66, ALogP 3.5, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3cccc4[nH]c(O)nc34)CC2)cc1OC
InChIKey: QLLHNAFICOTLDD-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity against cloned human beta1-AR (beta-2-adrenergic receptor) in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.58, ALogP 1.47, HBA 9, HBD 4, PSA 146.24, QED 0.32
Compound (SMILES): c1ccc(SCCSc2ccccc2)cc1
InChIKey: MHCVYAFXPIMYRD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.4, ALogP 4.57, HBA 2, HBD 0, PSA 0, QED 0.56
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)cc(C)cc2C(=O)NO)cc1
InChIKey: VZKDMHBTNFCZIW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 482.6, ALogP 5, HBA 5, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)cc(C)cc2C(=O)NO)cc1
InChIKey: RGJXGQMBVWRXCQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 454.55, ALogP 4.22, HBA 5, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1
InChIKey: OTYOCRKXZWOSNV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 569.71, ALogP 4.28, HBA 7, HBD 1, PSA 85.43, QED 0.29
Compound (SMILES): COc1ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c2c1.[I-]
InChIKey: UMHIZUSDRRRZIC-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 291.37, ALogP 3.92, HBA 1, HBD 1, PSA 28.9, QED 0.53
Compound (SMILES): Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCc3ccccc3)cc2)c(C(=O)NO)c1
InChIKey: LSGQQGGAWBOKIB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 516.62, ALogP 5.4, HBA 5, HBD 2, PSA 95.94, QED 0.23
Compound (SMILES): CCCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: WGUQAEXNOBFCNK-KBPBESRZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix Metalloprotease-9
Measurement: IC50 = 2365 nM (pChEMBL 5.630000114440918)
Descriptors: MW 306.43, ALogP 1.65, HBA 3, HBD 2, PSA 49.41, QED 0.79