lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)C2(CCCCC2)C[C@@H]1Cc1ccccc1
InChIKey: XJRDHWPDPPVFPQ-FWLJPKAVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for its inhibition against HIV-1 protease
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 580.77, ALogP 5.16, HBA 4, HBD 3, PSA 89.87, QED 0.31
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=O)N1CCC(c2cc(-c3ccc(Cl)cc3Cl)[nH]n2)CC1
InChIKey: HISHPKCGBGQDHI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 492.37, ALogP 4.39, HBA 6, HBD 2, PSA 121.98, QED 0.39
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1)C(=O)NO
InChIKey: QCOQJYRPDUMCNP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using (7-amino-4-methyl-coumarin)-Pro-Leu-Gly-Leu-(dinitrophenylamine)-Ala-Arg- NH2 as substrate by fluorimetric analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 368.39, ALogP 2.18, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCC1
InChIKey: SHSBTGZNXOPCNV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.4, ALogP 2.32, HBA 5, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): Nc1ccc(-c2nc3ccccc3s2)cn1
InChIKey: IOUXHHSEJFVUMU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): COc1ccc(-c2csc(NC3OC(=O)c4c3ccc(OC)c4OC)n2)cc1
InChIKey: WAYRGHRXDAAAOU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [35S]GTP-gamma-S, binding stimulated by 20 uM 5''-N-ethyluronamidoadenosine (NECA) in membranes of HEK293 cells expressing human Adenosine A3 receptor
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 398.44, ALogP 4.12, HBA 8, HBD 1, PSA 78.91, QED 0.63
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCCN1C(=O)c2ccccc2C1=O
InChIKey: BPYAQAQBNFJLBD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity of compound for Dopamine transporter with [3H]- GBR-12935 as radioligand in corpus striatum tissue from rat forebrain
Measurement: Ki = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 572.44, ALogP 4.48, HBA 5, HBD 0, PSA 66.92, QED 0.21
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccc3ccccc3c1)c1ccccc1CO2
InChIKey: HELIPPDLLRTGTL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 505.62, ALogP 5.23, HBA 5, HBD 2, PSA 92.7, QED 0.33
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C[C@@H]2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)[O-])[C@@H]12.[Na+]
InChIKey: NCQOQKCVFAOKKI-PPEUQOGJSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Concentration required to inhibit HMG-CoA reductase by 50% was determined in Hep G2 cell line
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 426.55, ALogP 2.52, HBA 6, HBD 4, PSA 124.29, QED 0.31
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3cccnc3)cc2)CCOCC1
InChIKey: KUNPRZXRPKRXHM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 393.42, ALogP 1.21, HBA 7, HBD 3, PSA 126.85, QED 0.5
Compound (SMILES): CCCCn1c(=O)c2nc[nH]c2n(CCCC)c1=O
InChIKey: HDAPVDGMACVEKL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 264.33, ALogP 1.49, HBA 5, HBD 1, PSA 72.68, QED 0.86
Compound (SMILES): O=C(Cc1c[nH]c2ccc(Br)cc12)N1CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1
InChIKey: UGUDVCOJUJWYGH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.3, ALogP 3.27, HBA 7, HBD 1, PSA 121.4, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N)c2)N=C(c2ccccn2)c2ccccc21
InChIKey: ABJHMASUFPDZRW-DEOSSOPVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 484.56, ALogP 3.61, HBA 6, HBD 3, PSA 129.78, QED 0.48
Compound (SMILES): CC1(C)CCCC(NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: YRSVDSQRGBYVIY-LOACHALJSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against Endopeptidase
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 378.49, ALogP 1.89, HBA 4, HBD 3, PSA 86.71, QED 0.66
Compound (SMILES): O=C(NC1CCC[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: CFRAYRSPNYPQEU-VCAIXKDPSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against Endopeptidase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.51, ALogP 2.03, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
InChIKey: MCSWSPNUKWMZHM-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 10 mins prior to substrate addition by spectrophotometry
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 513.59, ALogP 1.26, HBA 8, HBD 2, PSA 142.55, QED 0.42
Compound (SMILES): CC(C)C[C@H](C(=O)NCC(=O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(-c2ccccc2)c1
InChIKey: CNLHZZCRCBTRHI-YTTGMZPUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: The apparent binding affinity against cathepsin L.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 570.71, ALogP 5.94, HBA 5, HBD 2, PSA 101.57, QED 0.21
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1Cc1ccc(Cl)c(Cl)c1
InChIKey: VDQBVXYOYYYIBB-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 538.81, ALogP 5.9, HBA 5, HBD 2, PSA 104.14, QED 0.42
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCC/N=C(\S)NCc1ccccc1)c1ccccc1CO2
InChIKey: BRTBMCTUQJSFKN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 464.61, ALogP 5.18, HBA 4, HBD 3, PSA 70.92, QED 0.19
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC)C(C)C)N1CCN(C(=O)N2CCN(C)CC2)[C@H](Cc2ccccc2)C1=O
InChIKey: LVYWKQWIDIOQNI-RLMIVUACSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against cathepsin D
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 725.03, ALogP 4.67, HBA 6, HBD 3, PSA 125.53, QED 0.21
Compound (SMILES): CCCCCCCCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: JNWFGPWQDUYZIC-VEIFNGETSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 3 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 428.51, ALogP 4.53, HBA 4, HBD 4, PSA 121.88, QED 0.23
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1C=C2
InChIKey: DUJNXVXZBCKKHP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 451.57, ALogP 4.67, HBA 4, HBD 2, PSA 83.47, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1
InChIKey: YCXFHPUBGMMWJQ-PMERELPUSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 516.6, ALogP 5.52, HBA 4, HBD 2, PSA 90.87, QED 0.33
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1CO2
InChIKey: JULVHFOZDXGLQL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 523.55, ALogP 5.1, HBA 5, HBD 2, PSA 92.7, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NCCSC2c3ccccc3COc3ccc(C(=O)O)cc32)c(OC)c1OC
InChIKey: FZVHJMCCRMIZBZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 509.58, ALogP 4.56, HBA 7, HBD 2, PSA 103.32, QED 0.41
Compound (SMILES): O=C(NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21)Nc1ccccc1
InChIKey: BBBOCMYSWLTTKT-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory effect against thromboxane A2 synthase binding to bovine platelets
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 434.52, ALogP 4.92, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): CCCCCCc1ccc(NC(=O)[C@@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: QOKNSPYJJVCLSW-UQKRIMTDSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 4 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 344.35, ALogP 2.18, HBA 4, HBD 4, PSA 121.88, QED 0.38
Compound (SMILES): CN1C(=O)N(C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
InChIKey: GFUITADOEPNRML-SJORKVTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 436.55, ALogP 1.99, HBA 5, HBD 2, PSA 110.26, QED 0.36
Compound (SMILES): CCN(CC)c1ccc(CN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc1
InChIKey: SPPMTEJXQLLCOE-SYQUUIDJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 698.91, ALogP 4, HBA 9, HBD 5, PSA 161.57, QED 0.16
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2nnn(C(C)(C)C)n2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: RXWRDDXNHGYOJF-VZNYXHRGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 751.93, ALogP 3.56, HBA 12, HBD 5, PSA 201.93, QED 0.15
Compound (SMILES): O=C(C[C@H](CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JXAGDPXECXQWBC-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.92, ALogP 6.07, HBA 3, HBD 1, PSA 54.37, QED 0.36
Compound (SMILES): COc1cccc(OC)c1C(=O)NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21
InChIKey: CPOIWFNYSDMQMF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory effect against thromboxane A2 synthase binding to bovine platelets
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 479.55, ALogP 4.55, HBA 6, HBD 2, PSA 94.09, QED 0.46
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNC(=O)c1ccccc1O)c1ccccc1CO2
InChIKey: RQWKDIZMDQZESJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 435.5, ALogP 4.24, HBA 5, HBD 3, PSA 95.86, QED 0.5
Compound (SMILES): COc1c([C@H](CC(C)C)OC(C)=O)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2
InChIKey: NUYFKDBCHFKOBT-IBGZPJMESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Compound was tested for its ability to inhibit binding of arginine vasopressin to Vasopressin receptor (V1 subtype)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.45, ALogP 4.82, HBA 7, HBD 1, PSA 91.29, QED 0.7
Compound (SMILES): C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIKey: IAIDUHCBNLFXEF-MNEFBYGVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.56, ALogP 4.04, HBA 5, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O
InChIKey: UWWDHYUMIORJTA-HSQYWUDLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin I converting enzyme (ACE)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 498.58, ALogP 2.58, HBA 7, HBD 2, PSA 114.4, QED 0.45
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CC2
InChIKey: QSQLLPCHAUUEJG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.59, ALogP 4.28, HBA 4, HBD 2, PSA 83.47, QED 0.52
Compound (SMILES): N#Cc1ccc(CCOC(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: JJKPSOUEWPDPFS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human adenosine A3 receptor
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 503.59, ALogP 5.75, HBA 4, HBD 0, PSA 56.57, QED 0.37
Compound (SMILES): CCN1C(C)=C(C(=O)NC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C1C(=O)O
InChIKey: OAVAPCQUXMEVTP-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.87, ALogP 2.98, HBA 4, HBD 3, PSA 106.94, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)[C@H](CCCCc2ccccc2)[C@@H](C)C(=O)NO)cc1
InChIKey: PPHAWIZVVUURJO-OXQOHEQNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2), gelatinase-A
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 405.52, ALogP 3.39, HBA 5, HBD 2, PSA 92.7, QED 0.36
Compound (SMILES): CNC(=O)[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1
InChIKey: HZAXNPDJVFUGDS-SCSAIBSYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3).
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 427.38, ALogP 2, HBA 6, HBD 4, PSA 96.01, QED 0.19
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: WNJWSNXIZOSCTK-BVRKHOPBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3).
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 592.72, ALogP 6.19, HBA 4, HBD 3, PSA 104.73, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSC2c3ccccc3COc3ccc(C(=O)O)cc32)cc1
InChIKey: HBZSPSAQZLOZBX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 485.58, ALogP 4.09, HBA 6, HBD 2, PSA 101.93, QED 0.46
Compound (SMILES): COCC#CC(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC
InChIKey: JWORJWFEXVTKPW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 465.31, ALogP 4.21, HBA 6, HBD 2, PSA 96.27, QED 0.55
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: NFHRQQKPEBFUJK-QHCPKHFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The compound was tested for its activity to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain at a pH of 6.5
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 408.46, ALogP 3.74, HBA 3, HBD 2, PSA 77.56, QED 0.54
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(C)CC
InChIKey: YHTKRGDAFFBWEU-BGRUSPQTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 511.71, ALogP 4.11, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): C/C=C1\C2Cc3nc(O)ccc3[C@@]1(N)CC(C)C2
InChIKey: PWWSISOORXDCMX-IKXKKEHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Compound was tested for its ability to inhibit the action of acetylcholinesterase isolated from rat brain cortex
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 244.34, ALogP 2.49, HBA 3, HBD 2, PSA 59.14, QED 0.69
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C#N)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: RHZVVYWSSBHZQF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 493.57, ALogP 4.51, HBA 5, HBD 2, PSA 114.66, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: LXGQDTWXFDMBPI-TXCZKBKASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 1940.29
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: ADIPPIRPTZGATB-WPHLCDRXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 1990.31
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1CC(F)(F)F
InChIKey: KFEMTAUJMSZDJK-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 461.82, ALogP 3.95, HBA 5, HBD 2, PSA 104.14, QED 0.62
Compound (SMILES): CCN1C=C(C(=O)O)C(c2ccccc2Cl)C(C(=O)OC(C)C)=C1C
InChIKey: BWWRVVQUGBYQAL-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 363.84, ALogP 3.95, HBA 4, HBD 1, PSA 66.84, QED 0.8
Compound (SMILES): CC#CC(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC
InChIKey: PLQLHGCLAWKBJG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 435.28, ALogP 4.58, HBA 5, HBD 2, PSA 87.04, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: JRSRZYFBWXHHNX-CYXNTTPDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]- pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex membranes
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: JRSRZYFBWXHHNX-JIMJEQGWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]- pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1
InChIKey: YFDSDRDMDDGDFC-HOQQKOLYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 705.99, ALogP 2.83, HBA 9, HBD 4, PSA 152.17, QED 0.2
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C(C)N1CCOCC1
InChIKey: WOFIZAYJDLKJBI-ZZXKWVIFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 33950 nM (pChEMBL 4.46999979019165)
Descriptors: MW 509.97, ALogP 4.87, HBA 7, HBD 2, PSA 99.51, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)[C@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: BVDDKKFUHSGVTL-PKLMIRHRSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 2 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 2107 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.47, ALogP 3.24, HBA 4, HBD 4, PSA 121.88, QED 0.23
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: VTUZXOFBDITYJD-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 494.39, ALogP 5.07, HBA 6, HBD 2, PSA 90.28, QED 0.43
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2cncs2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C
InChIKey: CRANYLJCHUZXPB-ZSEJKAPFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 696.87, ALogP 3.88, HBA 10, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2cncs2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C
InChIKey: UVESUYYZXCTSSA-ZSEJKAPFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 696.87, ALogP 3.88, HBA 10, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2cncs2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: BCSCPTFLLCLSSZ-ZHTHUIBPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 682.84, ALogP 3.49, HBA 10, HBD 5, PSA 171.22, QED 0.14
Compound (SMILES): N=C(N)c1ccc(-c2csc(NC3CCN(CC(=O)O)CC3)n2)cc1
InChIKey: LNLRVIIANTYUMB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 359.46, ALogP 2.06, HBA 6, HBD 4, PSA 115.33, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: BCKBRPCMBQSENO-VWLOTQADSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 483.57, ALogP 4.22, HBA 5, HBD 3, PSA 116.89, QED 0.47
Compound (SMILES): CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2)C(C(=O)O)=C1C(=O)O
InChIKey: OKZJXWRODZEZBB-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.4, ALogP 2.75, HBA 5, HBD 2, PSA 104.14, QED 0.74
Compound (SMILES): N=C(N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C2CC2)C1
InChIKey: BYDKEYCXCIVOOV-JTSKRJEESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 558.66, ALogP 0.67, HBA 6, HBD 5, PSA 185.99, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(N=[N+]=[N-])CC2C(=O)N[C@H](C=O)Cc2ccccc2)cc1
InChIKey: MJCWWRJKJMHIET-FDYSRKEFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 2.36, HBA 5, HBD 1, PSA 132.31, QED 0.29
Compound (SMILES): CCN(CC)C(C)/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OC
InChIKey: OYSSIBSGJAMGFJ-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 495.99, ALogP 5.88, HBA 6, HBD 2, PSA 90.28, QED 0.36
Compound (SMILES): COc1cccc(-c2cc(O)c3cc(NC(C)=O)ccc3n2)c1
InChIKey: XMMCHNWXMDDRGJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.34, ALogP 3.57, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
InChIKey: KXNPVXPOPUZYGB-IOVMHBDKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro ability to inhibit the activity of Trypsin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 508.65, ALogP 0.91, HBA 6, HBD 6, PSA 177.71, QED 0.16
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: UZZKRELETVORAI-UYEZAFAQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 703.88, ALogP 4.82, HBA 8, HBD 5, PSA 158.33, QED 0.15
Compound (SMILES): CC(C)N(CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1)C(C)C
InChIKey: OXGRVGJNLBMVAH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 504.43, ALogP 5.67, HBA 5, HBD 2, PSA 81.05, QED 0.42
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C(C)N(C)C
InChIKey: LQJFAOUCESCUCC-VMPITWQZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 11820 nM (pChEMBL 4.929999828338623)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.47
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN1CCOCC1
InChIKey: NASQXHHMCASBFI-QPJJXVBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 33950 nM (pChEMBL 4.46999979019165)
Descriptors: MW 536.43, ALogP 4.84, HBA 7, HBD 2, PSA 99.51, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: JRSRZYFBWXHHNX-TWJOJJKGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]- pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: JRSRZYFBWXHHNX-NXCFDTQHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]- pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCN1C(=O)c2ccccc2C1=O
InChIKey: XPAYEARCYZYDSV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity of compound for Dopamine transporter with [3H]- GBR-12935 as radioligand in corpus striatum tissue from rat forebrain
Measurement: Ki = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 544.39, ALogP 3.7, HBA 5, HBD 0, PSA 66.92, QED 0.33
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OC(F)(F)F
InChIKey: TVFXIBINWPOVQP-ONEGZZNKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 507.88, ALogP 5.6, HBA 6, HBD 2, PSA 90.28, QED 0.32
Compound (SMILES): Nc1ccc(-c2c(O)nc3cc(Cl)cc(Cl)c3c2O)cc1
InChIKey: HTKYXIJVOMESER-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]-MK-801 binding to a N-methyl-D-aspartic acid(NMDA) receptor in glycine-sensitive rat cortical membranes.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 321.16, ALogP 4.2, HBA 4, HBD 3, PSA 79.37, QED 0.59
Compound (SMILES): O=C(O)COc1cc(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(O)ccc4OCC(=O)O)cc3OCC(=O)O)cc2OCC(=O)O)c(OCc2ccccc2)cc1CO
InChIKey: GMCMNMQYJYMZGJ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Suc-Ala-Ala-Pro-Phe-pNA.
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 1009.03
Compound (SMILES): COc1ccc(OCC(=O)O)c(Cc2cc(O)c(Cc3cc(OCC(=O)O)c(Cc4cc(O)c(Cc5cc(OCC(=O)O)c(Cc6cc(O)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
InChIKey: QKNYYCRUUWEYEA-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Suc-Ala-Ala-Pro-Phe-pNA.
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 993.02, ALogP 7.51, HBA 15, HBD 6, PSA 255.66, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: PCJGZPGTCUMMOT-ISULXFBGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human NTS1 receptor expressed in HEK293 cells assessed as inhibition of constitutive activity on MAPK-mediated luciferase activity
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1672.95
Compound (SMILES): COc1ccc(OCC(=O)O)c(Cc2cc(OCC3CCCCC3)c(Cc3cc(OCC(=O)O)c(Cc4cc(OCC5CCCCC5)c(Cc5cc(OCC(=O)O)c(Cc6cc(OCC7CCCCC7)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
InChIKey: PEBLIJQBRLIYCA-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Suc-Ala-Ala-Pro-Phe-pNA.
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 1281.54
Compound (SMILES): COc1ccc(OCC(=O)O)c(Cc2cc(OCCCCCc3ccccc3)c(Cc3cc(OCC(=O)O)c(Cc4cc(OCCCCCc5ccccc5)c(Cc5cc(OCC(=O)O)c(Cc6cc(OCCCCCc7ccccc7)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
InChIKey: JDLPXZFXGIAOSY-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Suc-Ala-Ala-Pro-Phe-pNA.
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 1431.72
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3cccc(F)c3)cc2)CCOCC1
InChIKey: IEJULHWWGPPJNO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 410.42, ALogP 1.95, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1cc3c(cc1Cl)OCO3)CC2
InChIKey: QATNQFJQXRFOHL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 399.88, ALogP 3, HBA 5, HBD 1, PSA 54.04, QED 0.86
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN(C)C)C(C)C)N1CCN(C(=O)N2CCN(C)CC2)[C@H](Cc2ccccc2)C1=O
InChIKey: GTHDYUYBZNOOOE-AKHKZFQHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against cathepsin D
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 754.07, ALogP 3.82, HBA 7, HBD 3, PSA 128.77, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: JRSRZYFBWXHHNX-ZNZIZOMTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type B receptor from rat cerebral cortex membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): CO/N=C(\CSC[C@H](C(=O)NO)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)c1ccccc1
InChIKey: IXVYIEAWYBKISS-NLYMVMGLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 562.69, ALogP 2.96, HBA 7, HBD 4, PSA 143.11, QED 0.13
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[C@H](CSC/C(=N\O)c1ccccc1)C(=O)NO
InChIKey: YEXZAEUEIDKJBS-AXPLABKQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 548.67, ALogP 2.79, HBA 7, HBD 5, PSA 154.11, QED 0.09
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCOCC1
InChIKey: RAKHHLWOXRVOCS-NSCUHMNNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 31430 nM (pChEMBL 4.5)
Descriptors: MW 495.94, ALogP 4.48, HBA 7, HBD 2, PSA 99.51, QED 0.47
Compound (SMILES): CCN(CC)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OC
InChIKey: BYEZGHDYNSABOZ-VOTSOKGWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 481.96, ALogP 5.49, HBA 6, HBD 2, PSA 90.28, QED 0.39
Compound (SMILES): CCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(=O)OCC)C(C)C)C(C)C
InChIKey: WEFMCBSODKDJFB-DZUOILHNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 633.83, ALogP 3.53, HBA 8, HBD 5, PSA 158.33, QED 0.16
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CCC(C)C)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: GHHGVZYSDDFVCE-QORCZRPOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 579.74, ALogP 2.22, HBA 8, HBD 5, PSA 158.33, QED 0.19
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CS2
InChIKey: KQCDAMXNJBCRPM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 471.63, ALogP 4.79, HBA 5, HBD 2, PSA 83.47, QED 0.48
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1cc(Br)ccc1CO2
InChIKey: CUEOARNCNVPJMT-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 534.45, ALogP 4.84, HBA 5, HBD 2, PSA 92.7, QED 0.42
Compound (SMILES): N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
InChIKey: CDPROXZBMHOBTQ-SJORKVTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against platelet aggregation without interacting directly with the nucleophilic serine of thrombin.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 438.57, ALogP 0.37, HBA 5, HBD 6, PSA 160.64, QED 0.15
Compound (SMILES): O=C(O)c1ccc2c(c1)OCc1ccccc1C2SCCNS(=O)(=O)c1ccccc1
InChIKey: UCRKYRWLLIZCCF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for its inhibitory activity against TXA2 synthase obtained from bovine platelet microsomes
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 455.56, ALogP 4.08, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccccc3F)cc2)CCOCC1
InChIKey: OGAPQRGMHIGAGP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 410.42, ALogP 1.95, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: OEDJWFCIVDMVRU-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 453.91, ALogP 4.71, HBA 6, HBD 2, PSA 90.28, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N3CCCCC3)c2)N=C(c2ccccn2)c2ccccc21
InChIKey: XISRFGXWGKQIPL-LJAQVGFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 552.68, ALogP 5.02, HBA 6, HBD 2, PSA 107, QED 0.45
Compound (SMILES): N#Cc1cnc2ccc(NC(=O)C#CCN3CCSCC3)cc2c1Nc1cccc(Br)c1
InChIKey: YSDJJHLEMPHMFB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 506.43, ALogP 4.6, HBA 6, HBD 2, PSA 81.05, QED 0.5
Compound (SMILES): CCCCn1c(=O)c2nc(CCCCC(=O)O)[nH]c2n(CCCC)c1=O
InChIKey: QNNXXJAOBPFTME-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.45, ALogP 2.28, HBA 6, HBD 2, PSA 109.98, QED 0.59
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: FVMGBBAXCHJDHB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.89, ALogP 2.78, HBA 7, HBD 1, PSA 159.76, QED 0.42
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCCCN1C(=O)c2ccccc2C1=O
InChIKey: PSPKIPHNFPFPAA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity of compound for Dopamine transporter with [3H]- GBR-12935 as radioligand in corpus striatum tissue from rat forebrain
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 586.47, ALogP 4.87, HBA 5, HBD 0, PSA 66.92, QED 0.19
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[C@H](CSCC(=O)c1ccccc1)C(=O)NO
InChIKey: RPUIRQNIWUFUEP-DSITVLBTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.65, ALogP 2.8, HBA 6, HBD 4, PSA 138.59, QED 0.14
Compound (SMILES): O=C(O)c1ccc(C=C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c(F)c1
InChIKey: PLPLWYSILHJSGI-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Inhibition of Steroid 5-alpha-reductase type 2 of rat ventral prostate (RVP)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 397.49, ALogP 4.75, HBA 2, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): O=C(O)c1ccc(C=C2CCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: TUMUOMINWLBKJC-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Inhibition of Steroid 5-alpha-reductase type 2 of rat ventral prostate (RVP)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.49, ALogP 5.82, HBA 2, HBD 1, PSA 60.85, QED 0.59
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCCCCCCN1C(=O)c2ccccc2C1=O
InChIKey: IYRIGBGSVCDBII-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity of compound for Dopamine transporter with [3H]- GBR-12935 as radioligand in corpus striatum tissue from rat forebrain
Measurement: Ki = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 628.55, ALogP 6.04, HBA 5, HBD 0, PSA 66.92, QED 0.13