lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: PUOZHLHNKHRTOW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 370.41, ALogP 1.85, HBA 9, HBD 2, PSA 121.64, QED 0.67
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)CCCCOc1ccc(C(=N)N)cc1)[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OWMRQOGTQWJFKN-SFTDATJTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 528.56, ALogP 1.34, HBA 7, HBD 6, PSA 203.34, QED 0.11
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)C1C=CCn2c(=O)n(C(CSc3ccc(Cl)cc3)C(=O)OC3CCCCC3)c(=O)n21
InChIKey: WZGMMZMZDWBXJX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 613.14, ALogP 3.39, HBA 11, HBD 2, PSA 143.24, QED 0.21
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of human SET7 overexpressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by addition of SAM as substrate and biotinylated Histone H3 (1-50) peptide measured after 30 mins by AlphaLISA assay relative to control
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): C[C@H](NCCc1ccc(NCC(=O)O)c(Br)c1)[C@H](O)c1ccc(O)cc1
InChIKey: PCMBMTRATNNIOQ-BUXKBTBVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 423.31, ALogP 2.91, HBA 5, HBD 5, PSA 101.82, QED 0.43
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(NC(=O)Cc4ccc(OC)c(OC)c4)cc3)[nH]c2n(CCC)c1=O
InChIKey: COFIMVORJSBKCZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1725 nM (pChEMBL 5.760000228881836)
Descriptors: MW 505.58, ALogP 3.57, HBA 8, HBD 2, PSA 120.24, QED 0.34
Compound (SMILES): NCC1CC(=O)C=C(O)C1
InChIKey: FZBTVVYNCSBSHI-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor in rat brain membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 141.17, ALogP 0.37, HBA 3, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCC(=N)N
InChIKey: LTAASZFMAKSMAX-CHBFEFAOSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 776.9, ALogP 0.44, HBA 11, HBD 6, PSA 258.97, QED 0.08
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1CC(OC(=O)C2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: AQLONSADYDGUDL-YEXMILABSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 was determined
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 662.79, ALogP 1.78, HBA 9, HBD 3, PSA 176.76, QED 0.21
Compound (SMILES): CO/N=C(/COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ORMFBQJKAWHTKC-VPSBLXEASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 677.51, ALogP 8.71, HBA 5, HBD 1, PSA 54.29, QED 0.13
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RMPKGCQPPWICCB-ZONNCAFXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 637.44, ALogP 7.53, HBA 5, HBD 1, PSA 65.37, QED 0.18
Compound (SMILES): CC(NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12)C(=O)NCc1ccccc1
InChIKey: MTMSCELVTMFEIT-OHMHCFLMSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 524.58, ALogP 3.91, HBA 5, HBD 3, PSA 130.44, QED 0.21
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N1C[C@@H]1c1ccccc1
InChIKey: NGOQCSMXHNBGKT-LTBFQFPDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 822.96, ALogP 2.97, HBA 10, HBD 3, PSA 200.08, QED 0.15
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2ccccc12)C(=O)Nc1cccnc1
InChIKey: ITBFOZWYADNNQO-BVZFJXPGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 500.99, ALogP 4.37, HBA 4, HBD 3, PSA 100.19, QED 0.33
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2ccccc12)C(=O)Nc1ccccc1
InChIKey: SIXCSUPVBMXKDU-SIBVEZHUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 500, ALogP 4.98, HBA 3, HBD 3, PSA 87.3, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCC(=O)c1ccccc1)c1ccccc1
InChIKey: NFOKGPFWOJHSOP-MJTSIZKDSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.46, ALogP 3.63, HBA 4, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)C1C=CCn2c(=O)n(C(CSc3ccccc3)C(=O)O)c(=O)n21
InChIKey: LNEWWTVZMKUCQV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 496.55, ALogP 0.94, HBA 10, HBD 3, PSA 154.24, QED 0.31
Compound (SMILES): COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIKey: MZNIJRAPCCELQX-AWOKGZDASA-N
Target: Ribonuclease HI (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A7Y4
Assay: Inhibition of Escherichia coli recombinant ribonuclease H after 30 mins by FRET quenching assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.34, ALogP -0.56, HBA 9, HBD 5, PSA 153.75, QED 0.27
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(C)nc(C)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RNLBAKIMAUIWHO-FMIFUCRQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 597.59, ALogP 6.24, HBA 6, HBD 1, PSA 78.26, QED 0.22
Compound (SMILES): O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)c1ccccc1)c1cccc2ccccc12
InChIKey: NAARJKKDZKRFBW-CONSDPRKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 572.62, ALogP 5.59, HBA 5, HBD 3, PSA 130.44, QED 0.15
Compound (SMILES): N[C@H]1CC[C@H](CNC(=O)C2C=CCn3c(=O)n(C(CSc4ccccc4)C(=O)O)c(=O)n32)CC1
InChIKey: OWGGEAOGNMENHX-WREXNOFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 487.58, ALogP 0.97, HBA 9, HBD 3, PSA 141.35, QED 0.37
Compound (SMILES): C[C@H](NCCc1ccc(NC(C)(C)C(=O)O)cc1Cl)[C@H](O)c1ccc(O)cc1
InChIKey: KBJBJJJLLNNCPS-DJJJIMSYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.91, ALogP 3.57, HBA 5, HBD 5, PSA 101.82, QED 0.44
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: UWADKHNEIODRRP-ZCKMJCLDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 594.71, ALogP 1.65, HBA 8, HBD 3, PSA 159.69, QED 0.28
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: DVJLQYJCMOLOGQ-NCCKIYDTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 727.86, ALogP 2.34, HBA 9, HBD 4, PSA 188.79, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N(C)CC(=O)O
InChIKey: ZYXLFSZMZUDYBO-MHCCRCSSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 792.89, ALogP 0.93, HBA 11, HBD 4, PSA 237.61, QED 0.17
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(F)(F)F
InChIKey: PSUCIGILXXGIST-RSVKNQBZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 662.71, ALogP 2.58, HBA 8, HBD 3, PSA 159.69, QED 0.28
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(=O)O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: YOZBAOXLTILTGR-SLTQQXTHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][p-Cl-Phe-]DPDE binding to rat brain homogenate delta-opioid receptor
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 802.93, ALogP -1.94, HBA 12, HBD 10, PSA 301.24, QED 0.09
Compound (SMILES): CO/N=C(\COCc1ccc2ccc(C(F)(F)F)nc2c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KBLWJOWYHKEVQU-OMNSAQKUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 660.56, ALogP 8.24, HBA 6, HBD 1, PSA 67.18, QED 0.13
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCN(c2ccccc2NS(C)(=O)=O)CC1
InChIKey: JUXMZLORUUNNIS-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 515.68, ALogP 1.95, HBA 6, HBD 3, PSA 124.84, QED 0.44
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(F)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: NAJAEXIYPDYMBU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 483.5, ALogP 2.26, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(NC(=O)Cc4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: YZTAUIGUQDITSG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 445.52, ALogP 3.55, HBA 6, HBD 2, PSA 101.78, QED 0.43
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1ccc(C)s1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: VUIKXPLLVYTQIQ-MUGXBBEHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 588.6, ALogP 6.6, HBA 6, HBD 1, PSA 65.37, QED 0.21
Compound (SMILES): CCNC(=O)C(C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12
InChIKey: GFQBDYBEQZBMLE-XLDIYJRPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 462.51, ALogP 2.73, HBA 5, HBD 3, PSA 130.44, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Nc4cccc(OC)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: RYPZEGZBVMJACL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1993 nM (pChEMBL 5.699999809265137)
Descriptors: MW 480.53, ALogP 2.76, HBA 9, HBD 3, PSA 140.86, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCO
InChIKey: HXYVTAGFYLMHSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cell membrane
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 299.5, ALogP 4.58, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CNC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)CCCCO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1
InChIKey: PYHVMKLBOIYJOG-VJBWXMMDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 548.68, ALogP 2.56, HBA 7, HBD 4, PSA 146.3, QED 0.32
Compound (SMILES): CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)CCCCO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1
InChIKey: KXPIKWNUKVNKRA-ZNZIZOMTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 588.73, ALogP 2.01, HBA 7, HBD 4, PSA 154.14, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCC(N)=O
InChIKey: HSEMFIZWXHQJAE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.45, ALogP 4.95, HBA 1, HBD 1, PSA 43.09, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCC
InChIKey: MYTDNGUQXKUHFN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.5, ALogP 5.6, HBA 1, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Nc4ccc(N(C)C)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: LWLVHXWRMBQCPI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 493.57, ALogP 2.82, HBA 9, HBD 3, PSA 134.87, QED 0.35
Compound (SMILES): O=C(NCc1ccccc1)C1CCCCN1S(=O)(=O)Cc1ccccc1
InChIKey: YZDWVMJXMVQMKL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 372.49, ALogP 2.69, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccccc1
InChIKey: RCNINFKSPSHCHA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.45, ALogP 3.56, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccccc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: RFKPZXFRRYQWPP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 449.52, ALogP 2.29, HBA 8, HBD 2, PSA 119.6, QED 0.43
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(Br)cc4)nn3C)[nH]c2n(CC(C)C)c1=O
InChIKey: FZNUJUKLAFMKBH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2427 nM (pChEMBL 5.619999885559082)
Descriptors: MW 572.46, ALogP 3.38, HBA 9, HBD 2, PSA 128.83, QED 0.32
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: WRTXHSCYOAPVSX-PMACEKPBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 514.54, ALogP 0.95, HBA 7, HBD 6, PSA 203.34, QED 0.12
Compound (SMILES): Cn1nc(NC(=O)Cc2ccccc2)cc1-c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: XLYYVOKOMNMJDU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.41, ALogP 0.54, HBA 8, HBD 2, PSA 119.6, QED 0.52
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)[nH]c2n(CCC)c1=O
InChIKey: PUSORSJZDSRPNM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1361 nM (pChEMBL 5.869999885559082)
Descriptors: MW 480.96, ALogP 4.67, HBA 6, HBD 3, PSA 113.81, QED 0.36
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Nc4ccc(OC)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: WCJALXKMQWTMST-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 480.53, ALogP 2.76, HBA 9, HBD 3, PSA 140.86, QED 0.35
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCO)cc1C(c1ccccc1Cl)=NC2
InChIKey: SAICKZLDVXOFFG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 368.85, ALogP 2.99, HBA 6, HBD 1, PSA 63.3, QED 0.67
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC(CO)C(=O)O
InChIKey: BRBYCCMISSYCGP-NQKLDYEPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 808.89, ALogP -0.05, HBA 12, HBD 6, PSA 266.63, QED 0.11
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(O)c(OC)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: YYXAWGYLICFAQN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.54, ALogP 2, HBA 10, HBD 3, PSA 149.06, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Nc4cccc(Cl)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: YQJWOSTYLHWUIF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 484.95, ALogP 3.4, HBA 8, HBD 3, PSA 131.63, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccccc4)n(C)n3)[nH]c2n(CCC)c1=O
InChIKey: AYYASGARJDRQBY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 449.52, ALogP 2.29, HBA 8, HBD 2, PSA 119.6, QED 0.43
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1ccncc1)c1ccccc1
InChIKey: MWVKFPISUVORPM-FWJOYPJLSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 341.44, ALogP 3.34, HBA 4, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: NWIDFBAHFQXVFF-QEMZJVQQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 578.78, ALogP 3.2, HBA 6, HBD 5, PSA 167.69, QED 0.12
Compound (SMILES): O=C(CNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12)Nc1ccccc1
InChIKey: JKHBZFDAGCVQJB-VWLOTQADSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 496.52, ALogP 3.84, HBA 5, HBD 3, PSA 130.44, QED 0.24
Compound (SMILES): COC(=O)C(CSc1ccccc1)n1c(=O)n2n(c1=O)C(C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2
InChIKey: FRAKMZAJSDXXBT-IUALRMIASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 501.61, ALogP 1.06, HBA 10, HBD 2, PSA 130.35, QED 0.31
Compound (SMILES): C=C(O[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)([O-])O)[C@H]1O)C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: ZIGHVKXAHBTWRS-SOLQNPEVSA-K
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Dissociation constant was calculated for Escherichia coli EPSP(5-enolpyruvyl-shikimate-3-phosphate) Synthase
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 324.18, ALogP -0.78, HBA 6, HBD 5, PSA 170.82, QED 0.24
Compound (SMILES): O=C(O)c1cc(F)cc2c(=O)cc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)oc12
InChIKey: VOGZSQACUKGOTG-CSKARUKUSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 437.43, ALogP 6.02, HBA 4, HBD 1, PSA 80.4, QED 0.37
Compound (SMILES): Cc1cc(C(=O)O)c2oc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)cc(=O)c2c1
InChIKey: WDOJBYUAZDERPP-PKNBQFBNSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.46, ALogP 6.19, HBA 4, HBD 1, PSA 80.4, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)CCC(=O)O)nn3C)[nH]c2n(CCC)c1=O
InChIKey: GXTSBBNAXLHCCI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 431.45, ALogP 0.91, HBA 9, HBD 3, PSA 156.9, QED 0.45
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)[C@@H](C)c4ccccc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: KRUNMPJEYMUFHP-HNNXBMFYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.54, ALogP 2.85, HBA 8, HBD 2, PSA 119.6, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(Cl)c(Cl)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: OESRCCUPNGDTIR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 534.4, ALogP 3.43, HBA 9, HBD 2, PSA 128.83, QED 0.34
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccccc3)cnc2n1
InChIKey: KMOIFFSVLACNJY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 266.31, ALogP 1.8, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)C1C=CCn2c(=O)n(C(CSc3ccc(Cl)cc3)C(=O)OC(C)C)c(=O)n21
InChIKey: TVFBEKLIPXQSJQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 573.08, ALogP 2.46, HBA 11, HBD 2, PSA 143.24, QED 0.23
Compound (SMILES): CO/N=C(\COCc1cc(OC)cc(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RSTWJTPPTSOYKZ-JSLDZMDGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 601.57, ALogP 6.69, HBA 7, HBD 1, PSA 72.75, QED 0.17
Compound (SMILES): COc1ccc(CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1
InChIKey: YQDDNXJWJDQWEC-WGOQTCKBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Reduction of dissociation rate of [3H]N-methylscopolamine ([3H]NMS) from muscarinic acetylcholine receptor M2 of pig heart
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 430.36, ALogP 5.47, HBA 3, HBD 0, PSA 34.7, QED 0.26
Compound (SMILES): Cc1nnc2n1-c1sc(/C=C/C(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
InChIKey: XXYRUVMJEYVQRW-VOTSOKGWSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 453.96, ALogP 3.51, HBA 7, HBD 0, PSA 72.61, QED 0.57
Compound (SMILES): Cc1nnc2n1-c1sc(/C=C\C(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
InChIKey: XXYRUVMJEYVQRW-SREVYHEPSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 453.96, ALogP 3.51, HBA 7, HBD 0, PSA 72.61, QED 0.57
Compound (SMILES): N=C(N)c1ccc(OCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: WHYOEQFNHKMVED-OALUTQOASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 500.51, ALogP 0.61, HBA 7, HBD 7, PSA 212.13, QED 0.11
Compound (SMILES): N=C(N)c1ccc(OCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: NRWOARXNGLTTHY-PMACEKPBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 514.54, ALogP 1, HBA 7, HBD 7, PSA 212.13, QED 0.1
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCOc2ccc(C(=N)N)cc2)C(=O)O)cc1
InChIKey: NUELJTMIHVDLJO-SFTDATJTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 528.56, ALogP 1.3, HBA 7, HBD 6, PSA 201.13, QED 0.11
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)Cc1ccccc1
InChIKey: MAYWFBQKNAZPEC-UHGNESSASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 795.94, ALogP 3.2, HBA 10, HBD 3, PSA 197.07, QED 0.18
Compound (SMILES): CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O
InChIKey: IKGXIBQEEMLURG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): CNC(=O)[C@@H]1CCCN(C(C)=O)CCCCO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1
InChIKey: UHNRWKXPDCQTKE-FSSWDIPSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 490.6, ALogP 1.17, HBA 6, HBD 4, PSA 137.07, QED 0.35
Compound (SMILES): CNC(=O)[C@@H]1CCCN(C(C)=O)CC(C)CO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1
InChIKey: JYPUUSQERHUIDJ-USQNYJEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 490.6, ALogP 1.03, HBA 6, HBD 4, PSA 137.07, QED 0.35
Compound (SMILES): O=C(Cc1ccccc1)N1CCC(Cc2ccccc2)C1
InChIKey: NZLREGZHNUMPJC-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards Tachykinin receptor 3 using [125I]-[Mephe7] NKB as radioligand
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 279.38, ALogP 3.32, HBA 1, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: FQZYTYWMLGAPFJ-OQKDUQJOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1ccccn1)c1ccccc1
InChIKey: LCGYIRWTNHYFRQ-FWJOYPJLSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.44, ALogP 3.34, HBA 4, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1cccnc1)c1ccccc1
InChIKey: PDQOUDXGMUCGEB-FWJOYPJLSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.44, ALogP 3.34, HBA 4, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCCc1ccccc1)c1ccccc1
InChIKey: GBRXDJXBNYEGBU-NYRJJRHWSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 354.48, ALogP 3.99, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)nc3)[nH]c2n(CCC)c1=O
InChIKey: WGRAZIVXYYXTOP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 588.41, ALogP 3.39, HBA 8, HBD 2, PSA 123.9, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc([N+](=O)[O-])cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: CZRZVSVOZFBPBD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 494.51, ALogP 2.2, HBA 10, HBD 2, PSA 162.74, QED 0.27
Compound (SMILES): COc1ccc(C2=C(OC(=O)c3ccncc3)c3cccn3-c3ccccc3S2)cc1
InChIKey: QLHOJFHGOIVGEG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 426.5, ALogP 5.67, HBA 6, HBD 0, PSA 53.35, QED 0.39
Compound (SMILES): CCC(=O)OC1=C(c2ccc(OC)cc2)Sc2ccccc2-n2cccc21
InChIKey: ZFSZPQKRFFFUJU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.47, ALogP 5.37, HBA 5, HBD 0, PSA 40.46, QED 0.57
Compound (SMILES): CO/N=C(\COCc1ccc2ccccc2c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: XJQSIYRTJHHDPN-LAWMERGMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 591.58, ALogP 7.82, HBA 5, HBD 1, PSA 54.29, QED 0.14
Compound (SMILES): CO/N=C(\COCc1ccc(C(C)(C)C)cc1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: DQZIHEWGNNNOFB-BQNXFWFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 597.63, ALogP 7.97, HBA 5, HBD 1, PSA 54.29, QED 0.18
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)C2CC2)c(N)c1=O
InChIKey: YKBVOAICLHQJBM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 405.48, ALogP 0.28, HBA 8, HBD 3, PSA 150.17, QED 0.62
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)CC2CCC2)c(N)c1=O
InChIKey: IJSYTGOVBUKMCA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 433.53, ALogP 0.91, HBA 8, HBD 3, PSA 150.17, QED 0.59
Compound (SMILES): CO/N=C(\COCc1ccccc1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QTUITGBJUCGUKZ-XPXRSFDGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 541.52, ALogP 6.67, HBA 5, HBD 1, PSA 54.29, QED 0.22
Compound (SMILES): COc1cc(CNc2cnc3nc(N)nc(N)c3c2)cc(OC)c1
InChIKey: GAUCRBLDLNZZFQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): Cc1nnc2n1-c1sc(C#CC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
InChIKey: LZFLVLFYDCMIOZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Compound tested in vitro for Platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 451.94, ALogP 2.85, HBA 7, HBD 0, PSA 72.61, QED 0.53
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2
InChIKey: QKNAJDYRIBGLGS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Compound tested in vitro for Platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.03, ALogP 6.24, HBA 5, HBD 0, PSA 43.07, QED 0.33
Compound (SMILES): Cc1nnc2n1-c1sc(/C=C\c3ccccn3)cc1C(c1ccccc1Cl)=NC2
InChIKey: PYGYOVLHCZXVLH-KTKRTIGZSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Compound tested in vitro for Platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.93, ALogP 5.21, HBA 6, HBD 0, PSA 55.96, QED 0.46
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cccc4ccccc34)cc1C(c1ccccc1Cl)=NC2
InChIKey: NUMYQTWXWLMVCX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Compound tested in vitro for Platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 464.98, ALogP 6.19, HBA 5, HBD 0, PSA 43.07, QED 0.28
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)nn3)[nH]c2n(CCC)c1=O
InChIKey: ANRXJTQUUKQYBV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 589.39, ALogP 2.79, HBA 9, HBD 2, PSA 136.79, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(NC(=O)Nc4cccc(OC)c4)cc3)[nH]c2n(CCC)c1=O
InChIKey: DXYRNTNYRFIDKD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 476.54, ALogP 4.03, HBA 7, HBD 3, PSA 123.04, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(C(=O)O)n(C)n3)[nH]c2n(CCC)c1=O
InChIKey: NHFAVKLQALQDMA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 360.37, ALogP 0.8, HBA 8, HBD 2, PSA 127.8, QED 0.67
Compound (SMILES): O=C(NC1CCN(CC2CCCCCCC2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: FORGSABZBFVYHJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 418.63, ALogP 5.76, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)C1c2ccccc2Oc2ccccc21
InChIKey: KBWHPZXDEAFLDF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.57, ALogP 5.86, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
InChIKey: CIXRLSHQKQIGJK-JITDTWSESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][p-Cl-Phe-]DPDE binding to rat brain homogenate delta-opioid receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 859.04, ALogP -0.39, HBA 12, HBD 10, PSA 301.24, QED 0.11
Compound (SMILES): CO/N=C(\C(C)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: FCZQNQFTVGLASI-OJZPPULMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 691.54, ALogP 9.1, HBA 5, HBD 1, PSA 54.29, QED 0.12
Compound (SMILES): CO/N=C(\CN(C)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: XIUWYQPZUOTMGU-MLYMZAKTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 740.59, ALogP 7.81, HBA 6, HBD 1, PSA 82.44, QED 0.12
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(OCc5ccccc5)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: YJWWRRYUAYGZCB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 555.64, ALogP 3.87, HBA 9, HBD 2, PSA 128.83, QED 0.25
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCCc1ccccc1
InChIKey: RDAHKNBIAOJSGK-GUOVOHLRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 824.98, ALogP 2.75, HBA 10, HBD 4, PSA 209.1, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCC#N
InChIKey: BGYCSIRYNOEPTJ-FLPYBZODSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 759.87, ALogP 1.03, HBA 11, HBD 4, PSA 232.89, QED 0.15
Compound (SMILES): COc1ccc(OC)c(CNc2cnc3nc(N)nc(N)c3c2)c1
InChIKey: CVKTUICDKSUYDI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
InChIKey: XWCCXDBXMCTZPW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1O
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.19, ALogP 1.5, HBA 3, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): COC(=O)/C=C/c1ccc(O)c(OC)c1
InChIKey: AUJXJFHANFIVKH-GQCTYLIASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) using PHOME as substrate after 40 mins by fluorescence photometric method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 208.21, ALogP 1.59, HBA 4, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NCN(CC1CC1)S2(=O)=O
InChIKey: NKYGNWLYMMANAH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 446.53, ALogP 0.54, HBA 8, HBD 3, PSA 139.42, QED 0.59
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc5c(c4)OCO5)nn3C)[nH]c2n(CCC)c1=O
InChIKey: IQVGXCPJELEFKC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 493.52, ALogP 2.02, HBA 10, HBD 2, PSA 138.06, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4cc(OC)c(OC)c(OC)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: SWNCDUVTFABVRO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 539.59, ALogP 2.31, HBA 11, HBD 2, PSA 147.29, QED 0.3
Compound (SMILES): CO/N=C(\COCc1cc(F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: DZORGIJHDLMMAP-DMFHDPHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 627.51, ALogP 7.83, HBA 5, HBD 1, PSA 54.29, QED 0.13
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)c1cccc2ccccc12)C(=O)Nc1ccc(Cl)cc1
InChIKey: TZBZUOFATREDMN-HJPURHCSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 507.02, ALogP 4.43, HBA 5, HBD 3, PSA 100.19, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)[C@H](C)NC(=O)[C@H](Cc2cscn2)NC(=O)c2cccc3ccccc23)cc1
InChIKey: OCSMZEPWSVLVAQ-XDHUDOTRSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.6, ALogP 3.79, HBA 6, HBD 3, PSA 109.42, QED 0.32