lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCC(CP(=O)(O)Cc1ccccc1F)C(=O)O
InChIKey: LGBHWCHYODMSKL-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 318.24, ALogP 2.16, HBA 3, HBD 3, PSA 111.9, QED 0.63
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N3CCCC3)cc2C1=O
InChIKey: BCOWBMDVBZPNTD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 382.46, ALogP 3.01, HBA 6, HBD 0, PSA 67.67, QED 0.75
Compound (SMILES): C/C=C/CC(C)C(O)C1C(=O)NC(CC)[C@@H](O)N(C)C[C@H](O)N(C)[C@@H](CC(C)C)[C@H](O)NC(C(C)C)C(=O)N(C)[C@H](CC(C)C)[C@H](O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)[C@H](O)N(C)[C@@H](CC(C)C)[C@H](O)N(C)[C@H](C(C)C)C(=O)N1C
InChIKey: RAPARJSMMZVCBG-ZEMLUYHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: The compound was tested for inhibition of Peptidyl-propyl isomerase (PPIase).
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1214.73
Compound (SMILES): CC(C)OC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1
InChIKey: HAURTFWZAGOIQC-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Displacement of 5.8 uM [3H]-oncodazole from homogeneous tubulin.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.38, ALogP 3.81, HBA 5, HBD 2, PSA 84.08, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCC[C@H]1C(=O)OC(C)(C)C
InChIKey: RVPAPDVKPJPBPS-FRZROCRGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro concentration required to inhibit 50% activity of HIV protease was measured
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 690.84, ALogP -0.73, HBA 10, HBD 7, PSA 229.49, QED 0.1
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(C)C
InChIKey: IICLZMOHJDDWOT-QBAYBVMDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 718.89, ALogP 1.15, HBA 10, HBD 6, PSA 218.49, QED 0.12
Compound (SMILES): CN1c2cc3nc(C#N)cc(C(F)(F)F)c3cc2CCC1(C)C
InChIKey: GKZRRXKEQUIKJL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 319.33, ALogP 4.29, HBA 3, HBD 0, PSA 39.92, QED 0.73
Compound (SMILES): N#CC(c1cccnc1)N1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIKey: KWLHBPRKPZDBEA-CMDGGOBGSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.41, ALogP 2.5, HBA 4, HBD 0, PSA 60.23, QED 0.81
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NCCC(C)(C)C)C(C)(C)C)C(=O)C(F)(F)F
InChIKey: HQOWXRICJXSNHI-JGKCFBKVSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 480.57, ALogP 2.03, HBA 5, HBD 3, PSA 107.61, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZJBUCZFZQXPYFC-ALQYKWIUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 251.77 nM (pChEMBL 6.599999904632568)
Descriptors: MW 544.69, ALogP 4.51, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): CCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCC(C)C
InChIKey: VFJOOGGMEDDWEW-KKUQBAQOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 518.8 nM (pChEMBL 6.289999961853027)
Descriptors: MW 569.7, ALogP 2.32, HBA 6, HBD 5, PSA 163.09, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: XCVUOCMQYKSJJR-JAYJDBRPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 595.7, ALogP 1.15, HBA 7, HBD 5, PSA 180.16, QED 0.24
Compound (SMILES): COc1cccc2c1CC1CCCN(C/C=C/I)C1C2
InChIKey: FPZPTCIPFUOBLF-XBXARRHUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH- 23390 from Dopamine receptor D1 of rat striatal membranes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 383.27, ALogP 3.82, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCNCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
InChIKey: NMSVVRJCPKYLQQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in isolated guinea pig left atrium
Measurement: Kd = 0.4571 nM (pChEMBL 9.34000015258789)
Descriptors: MW 677.93, ALogP 6.02, HBA 7, HBD 3, PSA 140.97, QED 0.12
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCNCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
InChIKey: CKHJLNLEHGUDID-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in isolated guinea pig left atrium
Measurement: Kd = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 663.91, ALogP 5.63, HBA 7, HBD 3, PSA 140.97, QED 0.13
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: ACBSCMINIXTYQI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in isolated guinea pig left atrium
Measurement: Kd = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 664, ALogP 7.36, HBA 7, HBD 3, PSA 106.83, QED 0.09
Compound (SMILES): I/C=C/CN1CCCC2Cc3ccccc3CC21
InChIKey: DBFOJAKARGTRKY-XBXARRHUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH- 23390 from Dopamine receptor D1 of rat striatal membranes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 353.25, ALogP 3.81, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): C#CCN1CCCC2Cc3c(O)cccc3CC21
InChIKey: LWAYUBPNHKMRNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of specific binding of [3H]spiroperidol to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 241.33, ALogP 2.2, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): Oc1cccc2c1CC1CCCN(C/C=C/I)C1C2
InChIKey: VLADFNAJLNALFZ-XVNBXDOJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of specific binding of [3H]spiroperidol to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 369.25, ALogP 3.52, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): COC(=O)C[C@@H]1C2C[C@H](C)C(C[C@@H]1Cc1ccccc1)N2C
InChIKey: XNYVYLZVMYKJLQ-VYAKSYEXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 301.43, ALogP 3.14, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1cc(CCC(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIKey: BEXOIRFAZJTTKE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 502.56, ALogP 2.66, HBA 8, HBD 0, PSA 96, QED 0.49
Compound (SMILES): O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(Cl)ccn1
InChIKey: UCFCVIHUUHAMDX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.85, ALogP 5.33, HBA 5, HBD 3, PSA 125.82, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)COc1ccc2ccccc2c1
InChIKey: AEOKJTYSPBJKOJ-KFZSMJGVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 645.76, ALogP 1.57, HBA 7, HBD 5, PSA 180.16, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C
InChIKey: NNQLVRVACLOQHS-KOUWNTBJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 630.79, ALogP 3.35, HBA 6, HBD 4, PSA 137.07, QED 0.24
Compound (SMILES): CN1C2CCC1[C@@H](CCC(=O)c1ccccc1)[C@@H](c1ccccc1)C2
InChIKey: BOTUPWAYGYHQRQ-UTZODRGISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 333.48, ALogP 4.92, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CN1C2CCC1[C@@H](/C=C/CO)[C@@H](c1ccccc1)C2
InChIKey: BAROFIYZXNPKFU-FECFIIMKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 257.38, ALogP 2.8, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc([N+](=O)[O-])ccn1
InChIKey: UWNWXSQXVWBOKI-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 473.4, ALogP 4.58, HBA 7, HBD 3, PSA 168.96, QED 0.26
Compound (SMILES): O=C(O)CCC(CP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O
InChIKey: SGRJLTOOQLQDRH-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 354.25, ALogP 0.39, HBA 5, HBD 5, PSA 186.5, QED 0.31
Compound (SMILES): COc1ccnc(C(=O)Nc2cc3ccccc3cc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: KTUZQTINXXLANX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.43, ALogP 4.68, HBA 6, HBD 3, PSA 135.05, QED 0.36
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(C(=O)c2cccnc2)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: UFOODLNONGJYDB-PCYHYUCRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 618.78, ALogP 3.66, HBA 7, HBD 4, PSA 159.51, QED 0.18
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(Cc2ccccc2)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: KJDPZFINBIEQAX-GHZOYORUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 603.81, ALogP 4.62, HBA 6, HBD 4, PSA 129.55, QED 0.17
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(C(=O)c2ccc3[nH]cnc3c2)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: HSTRUSOTIJTOSZ-UPDHCXJQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 657.82, ALogP 4.14, HBA 7, HBD 5, PSA 175.3, QED 0.11
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(C(=O)c2ccc3c(c2)OCO3)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: XDFYGPLODKCKKF-PUHKGKSESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 661.8, ALogP 3.99, HBA 8, HBD 4, PSA 165.08, QED 0.17
Compound (SMILES): COC(=O)N[C@]1(C(N)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ZQTAMPRAONLFQI-FMTWGGRWSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b by Dixon plot
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.23, ALogP -4, HBA 8, HBD 6, PSA 171.57, QED 0.3
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: SFJGTBKZKWIXGN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in isolated guinea pig left atrium
Measurement: Kd = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 635.94, ALogP 6.58, HBA 7, HBD 3, PSA 106.83, QED 0.11
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: CGAYPCFRXYLKOE-SXINAPMGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 663.82, ALogP 2.57, HBA 7, HBD 5, PSA 180.16, QED 0.23
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: JAUURQLEIQJAEJ-VXKWHMMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 479.58, ALogP 3, HBA 5, HBD 2, PSA 104.81, QED 0.57
Compound (SMILES): Nc1cccc(CP(=O)(O)CC(CCC(=O)O)C(=O)O)c1
InChIKey: CHNNBYOGQBIIKA-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 315.26, ALogP 1.6, HBA 4, HBD 4, PSA 137.92, QED 0.42
Compound (SMILES): COc1cccc2c1CC[C@@H]1[C@@H]2CCCN1C/C=C/I
InChIKey: ZLFDVCPLJJNNHI-IZSSFWRRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH- 23390 from Dopamine receptor D1 of rat striatal membranes
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 383.27, ALogP 4.14, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): I/C=C/CN1CCC[C@@H]2c3ccccc3CC[C@H]21
InChIKey: YGGCIEJIKNJUCC-HDRDLZFGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH- 23390 from Dopamine receptor D1 of rat striatal membranes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 353.25, ALogP 4.13, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): O=C(O)CCC(CP(=O)(O)c1ccccc1)C(=O)O
InChIKey: UIVPEQQNMNDWDC-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 286.22, ALogP 1.15, HBA 3, HBD 3, PSA 111.9, QED 0.65
Compound (SMILES): COc1c(C)c(C)c([N+](=O)[O-])c(Cl)c1C/C=C(\C)CCC(=O)O
InChIKey: BVTDVNBVQVSGLW-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase at 100 uM
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 341.79, ALogP 4.23, HBA 4, HBD 1, PSA 89.67, QED 0.46
Compound (SMILES): CCCCCC[C@H](CBr)n1cnc2c(N)ncnc21
InChIKey: GENISLGGIWRJOM-SNVBAGLBSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity (Ki) at calf intestinal adenosine deaminase.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 326.24, ALogP 3.31, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): CCCCCC[C@H](CCl)n1cnc2c(N)ncnc21
InChIKey: BHDOIZLKRARPFC-SNVBAGLBSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity (Ki) at calf intestinal adenosine deaminase.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 281.79, ALogP 3.16, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): CCCCCC[C@H](CN=[N+]=[N-])n1cnc2c(N)ncnc21
InChIKey: DFUMBVBEFBNTNQ-SNVBAGLBSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity (Ki) at calf intestinal adenosine deaminase.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 288.36, ALogP 3.23, HBA 6, HBD 1, PSA 118.38, QED 0.35
Compound (SMILES): C/C(=C\Cc1c(N)cc(C)c(C)c1C)CCC(=O)O
InChIKey: UXHJGKAYJVRPIZ-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 90800 nM (pChEMBL 4.039999961853027)
Descriptors: MW 261.36, ALogP 3.55, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): C=Cc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIKey: RIORYHYFHNYXHO-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 8.51 nM (pChEMBL 8.069999694824219)
Descriptors: MW 316.35, ALogP 3.37, HBA 4, HBD 2, PSA 83.83, QED 0.62
Compound (SMILES): COc1ccc(/C=C/C(=O)OCCc2ccccc2)cc1OC
InChIKey: OHBFHJOQNCVEOU-PKNBQFBNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase (HIV-1-IN)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 312.36, ALogP 3.5, HBA 4, HBD 0, PSA 44.76, QED 0.58
Compound (SMILES): COc1c(C)c(C)c(O)c(Cl)c1C/C=C(\C)CCC(=O)O
InChIKey: VIJKAPHDEZJQCL-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase at 100 uM
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 312.79, ALogP 4.02, HBA 3, HBD 2, PSA 66.76, QED 0.78
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2OC)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: MVSIJAAHSSGDRJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: The Compound was tested for the concentration to inhibit 50% of [125 I ]leuprorelin binding to the cloned human Leutinizing releasing hormone receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 582.72, ALogP 6.6, HBA 8, HBD 0, PSA 70, QED 0.16
Compound (SMILES): COc1c(C)c(C)cc(Cl)c1C/C=C(\C)CCC(=O)O
InChIKey: BJTLTIFZLIKDEM-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase at 100 uM
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 296.79, ALogP 4.32, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccccc2)ccc1O
InChIKey: CZQNYPBIOHVQQN-CSKARUKUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase (HIV-1-IN)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 298.34, ALogP 3.2, HBA 4, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)OCCc2ccccc2)cc1O
InChIKey: LDEGDBUJVGNJEU-CSKARUKUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 298.34, ALogP 3.2, HBA 4, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): CC1(C)Nc2ccc(-c3csc(C#N)c3)cc2C(C)(C)C1=O
InChIKey: ZWGPOLYPUOBDPY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Human progesterone receptor (hPR) agonist activity expressed in CV-1 cells
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 310.42, ALogP 4.34, HBA 4, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)CC(C)(C)N2
InChIKey: RSVKCRGCARHPAC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Human progesterone receptor (hPR) agonist activity expressed in CV-1 cells
Measurement: EC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 296.44, ALogP 5.29, HBA 3, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3sc(C#N)cc3C)cc21
InChIKey: CJZROCCAPJVVQO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) using cotransfection assay in CV-1 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 294.42, ALogP 5.2, HBA 3, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): C/C(=C\Cc1c(O)c2c(c(C)c1-c1ccccc1)COC2=O)CCC(=O)O
InChIKey: CYQDFHVPXAXXBK-MDWZMJQESA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.41, ALogP 4.39, HBA 4, HBD 2, PSA 83.83, QED 0.58
Compound (SMILES): C/C(=C\Cc1c(C)c(C)c2c(c1O)C(=O)OC2)CCC(=O)O
InChIKey: XRYDHCHHAPNIMK-RUDMXATFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase. at pH 8.0
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 304.34, ALogP 3.03, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): CC(N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibitory concentration required against [3H]8-OH-DPAT binding to cloned human 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibitory concentration required against [3H]8-OH-DPAT binding to cloned human 5-hydroxytryptamine 1A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): COC(=O)C[C@@H]1C2CCC(C[C@@H]1Cc1ccccc1)N2C
InChIKey: ANHMPRQCQIOCSZ-SOEBMCCKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 287.4, ALogP 2.89, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C[C@@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibitory concentration required against [3H]8-OH-DPAT binding to cloned human 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)SC2
InChIKey: JDKIWFQLXLDANU-RUDMXATFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 336.41, ALogP 3.45, HBA 5, HBD 2, PSA 83.83, QED 0.77
Compound (SMILES): O=C(Cc1cccnc1)OC12CC3CC(CC(C3)C1)C2
InChIKey: VTQPRCUJWNYUGC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular Steroid 17-alpha-hydroxylase/17,20 lyase
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 271.36, ALogP 3.14, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cc(Br)c(C#N)s3)cc21
InChIKey: SVRCGCJRDDIWFL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) using cotransfection assay in CV-1 cells
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 359.29, ALogP 5.66, HBA 3, HBD 1, PSA 35.82, QED 0.71
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)c[nH]3)cnc21
InChIKey: YIUOVGDHMPPSLU-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for Retinoic Acid Receptor gamma (RAR gamma)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.47, ALogP 5.19, HBA 3, HBD 2, PSA 78.87, QED 0.66
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3cc(C(=O)C(F)(F)F)cs3)ccc2[nH]1
InChIKey: RZXMCOSXLCPHLU-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Displacement of 5.8 uM [3H]-oncodazole from homogeneous tubulin.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.33, ALogP 3.78, HBA 6, HBD 2, PSA 101.15, QED 0.65
Compound (SMILES): CCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIKey: UBXPXEFWJIMLFS-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase. at pH 8.0
Measurement: IC50 = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 334.37, ALogP 3.12, HBA 5, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)N(C)C2
InChIKey: KDKZBYCXJAIVLX-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase. at pH 8.0
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.38, ALogP 2.65, HBA 4, HBD 2, PSA 87.07, QED 0.78
Compound (SMILES): CC(C(=O)OC12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIKey: BYONNYNHGZKZBP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular Steroid 17-alpha-hydroxylase/17,20 lyase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 285.39, ALogP 3.7, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCCCCCCCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GGQDFJNNPVHTIK-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 525.88, ALogP 6.94, HBA 5, HBD 1, PSA 81.18, QED 0.16
Compound (SMILES): C[C@@H]1C(OC(=O)C(C)(C)c2cccnc2)CC2CC1C2(C)C
InChIKey: OGLBWWJBMOOWAU-SFLNLBOUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular Steroid 17-alpha-hydroxylase/17,20 lyase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 301.43, ALogP 3.97, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): COc1ccccc1CNCCCCCC(=O)NCCCCCCCCNC(=O)CCCCCNCc1ccccc1OC
InChIKey: MMJRYNURNQIZRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (AChE) of human erythrocytes
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 610.88, ALogP 6.28, HBA 6, HBD 4, PSA 100.72, QED 0.09
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)co3)cnc21
InChIKey: QSMDIKOFXUXFOR-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for Retinoic Acid Receptor alpha (RAR alpha)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 376.46, ALogP 5.45, HBA 4, HBD 1, PSA 76.22, QED 0.66
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(-c3ccc(-c4ccc(C(=O)O)cc4)s3)cnc21
InChIKey: STVFKJANDZRTDF-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for Retinoic Acid Receptor alpha (RAR alpha)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 392.52, ALogP 5.92, HBA 4, HBD 1, PSA 63.08, QED 0.6
Compound (SMILES): CCCCCCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XVXKDOBLGHCVLT-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 497.82, ALogP 6.16, HBA 5, HBD 1, PSA 81.18, QED 0.2
Compound (SMILES): CCCCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZCSBZHLCTWWHTH-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 469.77, ALogP 5.38, HBA 5, HBD 1, PSA 81.18, QED 0.27
Compound (SMILES): COc1nc(N)c(Cl)cc1C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1
InChIKey: FUOUCUSWOTUMGM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 414.94, ALogP 3.64, HBA 5, HBD 2, PSA 80.48, QED 0.78
Compound (SMILES): C/C(=C\Cc1c(O)c(C)c2c(c1O)C(=O)OC2)CCC(=O)O
InChIKey: MHSRNZSBNXFMLF-FPYGCLRLSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 306.31, ALogP 2.43, HBA 5, HBD 3, PSA 104.06, QED 0.57
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: LQIABJAVEVBDFW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: The Compound was tested for the concentration to inhibit 50% of [125 I ]leuprorelin binding to the cloned human Leutinizing releasing hormone receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 588.68, ALogP 6.87, HBA 7, HBD 0, PSA 60.77, QED 0.17
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(N)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: KOJMOHDUQCENEK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: The Compound was tested for the concentration to inhibit 50% of [125 I ]leuprorelin binding to the cloned human Leutinizing releasing hormone receptor (LHRH) receptor.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 573.67, ALogP 6.45, HBA 7, HBD 1, PSA 77.56, QED 0.16
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cnc(N2CCCCC2)nc1C(F)(F)F
InChIKey: SLJGPGQFDVGRJP-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.23, ALogP 5.04, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)NCCc1cc(O)c(O)c(O)c1
InChIKey: HDQKGDXWDWTJLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.34, ALogP 1.51, HBA 6, HBD 6, PSA 130.25, QED 0.44
Compound (SMILES): O=C(S[C@@H]1CC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIKey: COEUELRPLOMUMC-HZSPNIEDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 333.41, ALogP 2.41, HBA 4, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): CC(N)Cc1cn(C)c2ccc3c(c12)CCCO3
InChIKey: HPEOSNKVEAJRAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibitory concentration required against [3H]8-OH-DPAT binding to cloned human 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 244.34, ALogP 2.39, HBA 3, HBD 1, PSA 40.18, QED 0.88
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2OC)c2sc(-c3ccc(OC)cc3)c(CNC)c2c1=O
InChIKey: ROZBCYWIZSLLCF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: The Compound was tested for the concentration to inhibit 50% of [125 I ]leuprorelin binding to the cloned human Leutinizing releasing hormone receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 492.6, ALogP 4.69, HBA 8, HBD 1, PSA 78.79, QED 0.34
Compound (SMILES): C/C(=C\Cc1cc(C)c2c(c1O)C(=O)OC2)CCC(=O)O
InChIKey: AXPFPYZPCCJJLA-YCRREMRBSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase. at pH 8.0
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 290.31, ALogP 2.72, HBA 4, HBD 2, PSA 83.83, QED 0.64
Compound (SMILES): CCc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIKey: NLJZQYJXPYKUHI-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 318.37, ALogP 3.29, HBA 4, HBD 2, PSA 83.83, QED 0.62
Compound (SMILES): C[C@@H]1C(OC(=O)Cc2cccnc2)CC2CC1C2(C)C
InChIKey: GTRPAJWFXOHLDS-WXPVAWKNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular Steroid 17-alpha-hydroxylase/17,20 lyase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 273.38, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCC)NC(=O)c1ccccc1
InChIKey: HPGZOBMWVCIJEN-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human chymase (h-chymase)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 508.66, ALogP 5.31, HBA 5, HBD 2, PSA 101.57, QED 0.3
Compound (SMILES): CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CCC1
InChIKey: IYANXPKCSGLCRO-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulfonylurea receptor SUR1 and Inward rectifier K+ channel Kir6.2 at high affinity state with 2 mM MgATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 305.81, ALogP 2.4, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): COc1ncc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(C(F)(F)F)n1
InChIKey: JNGKQOOMIKGFKT-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.13, ALogP 4.06, HBA 4, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): CN(C(=O)c1cnc(Cl)nc1C(F)(F)F)c1cc(Cl)cc(Cl)c1
InChIKey: JWEDZQKRKLRVCT-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 384.57, ALogP 4.73, HBA 3, HBD 0, PSA 46.09, QED 0.7
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)ccc21
InChIKey: HQIJOUHEHNIFNR-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for Retinoic Acid Receptor alpha (RAR alpha)
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 373.5, ALogP 6.4, HBA 1, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): C/C(=C\Cc1c(C)c(C)c(C)c([N+](=O)[O-])c1O)CCC(=O)O
InChIKey: USPMXDARUZAQTG-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 307.35, ALogP 3.58, HBA 4, HBD 2, PSA 100.67, QED 0.48
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12
InChIKey: WCCYEJYTLNWYCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human Cyclin-dependent kinase 5-p35nck5a
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.18, ALogP 5.02, HBA 3, HBD 3, PSA 81.24, QED 0.32
Compound (SMILES): CC(C)(CNC(=O)c1ccccc1)C(=O)OC(=O)C(C)(C)CNC(=O)c1ccccc1
InChIKey: HTMCLXGHJGHVGZ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human chymase (h-chymase)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 424.5, ALogP 2.97, HBA 5, HBD 2, PSA 101.57, QED 0.5
Compound (SMILES): CCCCCC(NC(=O)CCC)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCC)NC(=O)CCC
InChIKey: NMRBYFIBVCAQJV-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human chymase (h-chymase)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 496.73, ALogP 5.84, HBA 5, HBD 2, PSA 101.57, QED 0.14
Compound (SMILES): CCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCC)NC(=O)c1ccccc1
InChIKey: FNQYNLSBEYGVCO-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human chymase (h-chymase)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.71, ALogP 6.09, HBA 5, HBD 2, PSA 101.57, QED 0.22
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(-c3ccc(-c4ccc(C(=O)O)cc4)o3)cnc21
InChIKey: SVBKIYBFKGTMJL-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for Retinoic Acid Receptor alpha (RAR alpha)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 376.46, ALogP 5.45, HBA 4, HBD 1, PSA 76.22, QED 0.66
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)[nH]n3)cnc21
InChIKey: NYZGVHALABTAEB-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic Acid Receptor beta (RAR beta)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 376.46, ALogP 4.58, HBA 4, HBD 2, PSA 91.76, QED 0.7
Compound (SMILES): CCC(CC)(C(=O)OC1CC2CC([C@@H]1C)C2(C)C)c1ccncc1
InChIKey: MLHLEBGVBKWUDV-BMWKDGKBSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular Steroid 17-alpha-hydroxylase/17,20 lyase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.48, ALogP 4.75, HBA 3, HBD 0, PSA 39.19, QED 0.73
Compound (SMILES): CCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CLAOSCDDLTTWAL-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 441.72, ALogP 4.6, HBA 5, HBD 1, PSA 81.18, QED 0.43
Compound (SMILES): C[C@@H]1C(OC(=O)C(C)(C)c2ccncc2)CC2CC1C2(C)C
InChIKey: DTHXYOOKKNMAKX-SFLNLBOUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular Steroid 17-alpha-hydroxylase/17,20 lyase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 301.43, ALogP 3.97, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): C[C@@H]1CCC2C(C)(C)C3CC21CC[C@@]3(C)OC(=O)C(C)(C)c1cccnc1
InChIKey: QJVGPUYCCNEQKK-CLMAYEFCSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular Steroid 17-alpha-hydroxylase/17,20 lyase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.55, ALogP 5.53, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): COc1nc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C
InChIKey: ZXOSVCPBGQTIIH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat histamine H3 receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 324.81, ALogP 1.68, HBA 5, HBD 2, PSA 80.48, QED 0.88
Compound (SMILES): COc1nc(N)c(Cl)cc1C(=O)NC1CC2CCCC(C1)N2C
InChIKey: BCLLSLQFCCDNIE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat histamine H3 receptor
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 338.84, ALogP 2.07, HBA 5, HBD 2, PSA 80.48, QED 0.88
Compound (SMILES): CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CC1
InChIKey: KYSFUHHFTIGRJN-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as activation of K+ currents
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 291.79, ALogP 2.01, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cnc21
InChIKey: RREMNJZTZUKGKQ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for Retinoic Acid Receptor alpha (RAR alpha)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 375.47, ALogP 5.19, HBA 3, HBD 2, PSA 78.87, QED 0.66
Compound (SMILES): COc1c(C)c(C)c(Br)c(O)c1C/C=C(\C)CCC(=O)O
InChIKey: ZYGQIARNLRVSHK-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 357.24, ALogP 4.13, HBA 3, HBD 2, PSA 66.76, QED 0.75
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: SZPRVUSSTLSOHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in isolated guinea pig left atrium
Measurement: Kd = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 649.97, ALogP 6.97, HBA 7, HBD 3, PSA 106.83, QED 0.09
Compound (SMILES): CC(C)(C)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCc1ccncc1
InChIKey: WNEQSLYQDVGVNM-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 105.2 nM (pChEMBL 6.980000019073486)
Descriptors: MW 618.74, ALogP 2.65, HBA 7, HBD 5, PSA 175.98, QED 0.18
Compound (SMILES): C[C@@H](NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(C)(C)C)c1ccccc1
InChIKey: CHFPVAHIRYQJHQ-QVDUQQMDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 6501.3 nM (pChEMBL 5.190000057220459)
Descriptors: MW 631.77, ALogP 3.82, HBA 6, HBD 5, PSA 163.09, QED 0.18
Compound (SMILES): CC(C)(C)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: LLHFHZUXKKIHKJ-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 19.01 nM (pChEMBL 7.71999979019165)
Descriptors: MW 617.75, ALogP 3.26, HBA 6, HBD 5, PSA 163.09, QED 0.19
Compound (SMILES): O=C(OCCc1ccccc1)c1ccc2c(O)c(O)ccc2c1
InChIKey: OFPFJSWYCBDRHK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 308.33, ALogP 3.65, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CCCCNC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MOKNGVJROBEXLK-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.79, ALogP 4.95, HBA 4, HBD 2, PSA 83.98, QED 0.36
Compound (SMILES): NC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UUGWBWXXEMRPRH-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.68, ALogP 3.52, HBA 4, HBD 2, PSA 97.97, QED 0.6